Structures, relative stability, bond dissociation energies, and stabilization energies of alkynes and imines from a homodesmotic reaction

On the basis of full optimizations at B3LYP-D3(BJ)/def2-QZVP level, the stabilization energies and relative stability of a series of alkynes and imines with 20 different substituents have been systematically studied with the assistance of the homodesmotic reaction of R-C≡C-H with H2C=N-H to generate...
Ausführliche Beschreibung

Gespeichert in:

Autor*in:	Zhao, Yanyun [verfasserIn] Cheng, Xueli [verfasserIn] Nie, Kun [verfasserIn] Han, Yinfeng [verfasserIn] Li, Jikun [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2021

Schlagwörter:	Alkynes and imines Stabilization energies Bond dissociation energies Homodesmotic reaction IBSI

Übergeordnetes Werk:	Enthalten in: Computational and theoretical chemistry - New York, NY [u.a.] : Elsevier, 2011, 1203
Übergeordnetes Werk:	volume:1203

DOI / URN:	10.1016/j.comptc.2021.113329

Katalog-ID:	ELV006518834

Internformat


LEADER	01000caa a22002652 4500
001	ELV006518834
003	DE-627
005	20230524121924.0
007	cr uuu---uuuuu
008	230505s2021 xx \|\|\|\|\|o 00\| \|\|eng c
024	7		\|a 10.1016/j.comptc.2021.113329 \|2 doi
035			\|a (DE-627)ELV006518834
035			\|a (ELSEVIER)S2210-271X(21)00187-0
040			\|a DE-627 \|b ger \|c DE-627 \|e rda
041			\|a eng
082	0	4	\|a 540 \|q DE-600
100	1		\|a Zhao, Yanyun \|e verfasserin \|4 aut
245	1	0	\|a Structures, relative stability, bond dissociation energies, and stabilization energies of alkynes and imines from a homodesmotic reaction
264		1	\|c 2021
336			\|a nicht spezifiziert \|b zzz \|2 rdacontent
337			\|a Computermedien \|b c \|2 rdamedia
338			\|a Online-Ressource \|b cr \|2 rdacarrier
520			\|a On the basis of full optimizations at B3LYP-D3(BJ)/def2-QZVP level, the stabilization energies and relative stability of a series of alkynes and imines with 20 different substituents have been systematically studied with the assistance of the homodesmotic reaction of R-C≡C-H with H2C=N-H to generate H2C=N-R and H-C≡C-H. Some crucial geometries of the R-C≡C-H and H2C=N-R were analyzed and compared with various theoretical tools such as the topology analyses, NCI analyses, LOL-π color-filled maps and localized molecular orbitals. In addition, the bond dissociation energies and the IBSI values, including H-C≡C-H and H2C=N-H, were also calculated for further understanding their relative stability. Based on the B3LYP-D3(BJ) results, the stabilization energies and bond dissociation energies at 298.15 K were estimated by single-point energies at B2PLYP-D3(BJ)/cc-pVTZ level.
650		4	\|a Alkynes and imines
650		4	\|a Stabilization energies
650		4	\|a Bond dissociation energies
650		4	\|a Homodesmotic reaction
650		4	\|a IBSI
700	1		\|a Cheng, Xueli \|e verfasserin \|4 aut
700	1		\|a Nie, Kun \|e verfasserin \|4 aut
700	1		\|a Han, Yinfeng \|e verfasserin \|4 aut
700	1		\|a Li, Jikun \|e verfasserin \|4 aut
773	0	8	\|i Enthalten in \|t Computational and theoretical chemistry \|d New York, NY [u.a.] : Elsevier, 2011 \|g 1203 \|h Online-Ressource \|w (DE-627)642889465 \|w (DE-600)2587365-9 \|w (DE-576)335781446 \|x 2210-271X \|7 nnns
773	1	8	\|g volume:1203
912			\|a GBV_USEFLAG_U
912			\|a SYSFLAG_U
912			\|a GBV_ELV
912			\|a GBV_ILN_20
912			\|a GBV_ILN_22
912			\|a GBV_ILN_23
912			\|a GBV_ILN_24
912			\|a GBV_ILN_31
912			\|a GBV_ILN_32
912			\|a GBV_ILN_40
912			\|a GBV_ILN_60
912			\|a GBV_ILN_62
912			\|a GBV_ILN_63
912			\|a GBV_ILN_65
912			\|a GBV_ILN_69
912			\|a GBV_ILN_70
912			\|a GBV_ILN_73
912			\|a GBV_ILN_74
912			\|a GBV_ILN_90
912			\|a GBV_ILN_95
912			\|a GBV_ILN_100
912			\|a GBV_ILN_101
912			\|a GBV_ILN_105
912			\|a GBV_ILN_110
912			\|a GBV_ILN_150
912			\|a GBV_ILN_151
912			\|a GBV_ILN_224
912			\|a GBV_ILN_370
912			\|a GBV_ILN_602
912			\|a GBV_ILN_702
912			\|a GBV_ILN_2003
912			\|a GBV_ILN_2004
912			\|a GBV_ILN_2005
912			\|a GBV_ILN_2008
912			\|a GBV_ILN_2011
912			\|a GBV_ILN_2014
912			\|a GBV_ILN_2015
912			\|a GBV_ILN_2020
912			\|a GBV_ILN_2021
912			\|a GBV_ILN_2025
912			\|a GBV_ILN_2027
912			\|a GBV_ILN_2034
912			\|a GBV_ILN_2038
912			\|a GBV_ILN_2044
912			\|a GBV_ILN_2048
912			\|a GBV_ILN_2049
912			\|a GBV_ILN_2050
912			\|a GBV_ILN_2056
912			\|a GBV_ILN_2059
912			\|a GBV_ILN_2061
912			\|a GBV_ILN_2064
912			\|a GBV_ILN_2065
912			\|a GBV_ILN_2068
912			\|a GBV_ILN_2088
912			\|a GBV_ILN_2111
912			\|a GBV_ILN_2112
912			\|a GBV_ILN_2113
912			\|a GBV_ILN_2118
912			\|a GBV_ILN_2122
912			\|a GBV_ILN_2129
912			\|a GBV_ILN_2143
912			\|a GBV_ILN_2147
912			\|a GBV_ILN_2148
912			\|a GBV_ILN_2152
912			\|a GBV_ILN_2153
912			\|a GBV_ILN_2190
912			\|a GBV_ILN_2470
912			\|a GBV_ILN_2507
912			\|a GBV_ILN_2522
912			\|a GBV_ILN_4035
912			\|a GBV_ILN_4037
912			\|a GBV_ILN_4046
912			\|a GBV_ILN_4112
912			\|a GBV_ILN_4125
912			\|a GBV_ILN_4126
912			\|a GBV_ILN_4242
912			\|a GBV_ILN_4251
912			\|a GBV_ILN_4305
912			\|a GBV_ILN_4313
912			\|a GBV_ILN_4322
912			\|a GBV_ILN_4323
912			\|a GBV_ILN_4324
912			\|a GBV_ILN_4325
912			\|a GBV_ILN_4326
912			\|a GBV_ILN_4333
912			\|a GBV_ILN_4334
912			\|a GBV_ILN_4335
912			\|a GBV_ILN_4338
912			\|a GBV_ILN_4393
951			\|a AR
952			\|d 1203

Indexfelder

author_variant	y z yz x c xc k n kn y h yh j l jl
matchkey_str	article:2210271X:2021----::tutrseaietbltbndsoitoeegeadtblztoeegeoaknsn
hierarchy_sort_str	2021
publishDate	2021
allfields	10.1016/j.comptc.2021.113329 doi (DE-627)ELV006518834 (ELSEVIER)S2210-271X(21)00187-0 DE-627 ger DE-627 rda eng 540 DE-600 Zhao, Yanyun verfasserin aut Structures, relative stability, bond dissociation energies, and stabilization energies of alkynes and imines from a homodesmotic reaction 2021 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier On the basis of full optimizations at B3LYP-D3(BJ)/def2-QZVP level, the stabilization energies and relative stability of a series of alkynes and imines with 20 different substituents have been systematically studied with the assistance of the homodesmotic reaction of R-C≡C-H with H2C=N-H to generate H2C=N-R and H-C≡C-H. Some crucial geometries of the R-C≡C-H and H2C=N-R were analyzed and compared with various theoretical tools such as the topology analyses, NCI analyses, LOL-π color-filled maps and localized molecular orbitals. In addition, the bond dissociation energies and the IBSI values, including H-C≡C-H and H2C=N-H, were also calculated for further understanding their relative stability. Based on the B3LYP-D3(BJ) results, the stabilization energies and bond dissociation energies at 298.15 K were estimated by single-point energies at B2PLYP-D3(BJ)/cc-pVTZ level. Alkynes and imines Stabilization energies Bond dissociation energies Homodesmotic reaction IBSI Cheng, Xueli verfasserin aut Nie, Kun verfasserin aut Han, Yinfeng verfasserin aut Li, Jikun verfasserin aut Enthalten in Computational and theoretical chemistry New York, NY [u.a.] : Elsevier, 2011 1203 Online-Ressource (DE-627)642889465 (DE-600)2587365-9 (DE-576)335781446 2210-271X nnns volume:1203 GBV_USEFLAG_U SYSFLAG_U GBV_ELV GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2008 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 AR 1203
spelling	10.1016/j.comptc.2021.113329 doi (DE-627)ELV006518834 (ELSEVIER)S2210-271X(21)00187-0 DE-627 ger DE-627 rda eng 540 DE-600 Zhao, Yanyun verfasserin aut Structures, relative stability, bond dissociation energies, and stabilization energies of alkynes and imines from a homodesmotic reaction 2021 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier On the basis of full optimizations at B3LYP-D3(BJ)/def2-QZVP level, the stabilization energies and relative stability of a series of alkynes and imines with 20 different substituents have been systematically studied with the assistance of the homodesmotic reaction of R-C≡C-H with H2C=N-H to generate H2C=N-R and H-C≡C-H. Some crucial geometries of the R-C≡C-H and H2C=N-R were analyzed and compared with various theoretical tools such as the topology analyses, NCI analyses, LOL-π color-filled maps and localized molecular orbitals. In addition, the bond dissociation energies and the IBSI values, including H-C≡C-H and H2C=N-H, were also calculated for further understanding their relative stability. Based on the B3LYP-D3(BJ) results, the stabilization energies and bond dissociation energies at 298.15 K were estimated by single-point energies at B2PLYP-D3(BJ)/cc-pVTZ level. Alkynes and imines Stabilization energies Bond dissociation energies Homodesmotic reaction IBSI Cheng, Xueli verfasserin aut Nie, Kun verfasserin aut Han, Yinfeng verfasserin aut Li, Jikun verfasserin aut Enthalten in Computational and theoretical chemistry New York, NY [u.a.] : Elsevier, 2011 1203 Online-Ressource (DE-627)642889465 (DE-600)2587365-9 (DE-576)335781446 2210-271X nnns volume:1203 GBV_USEFLAG_U SYSFLAG_U GBV_ELV GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2008 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 AR 1203
allfields_unstemmed	10.1016/j.comptc.2021.113329 doi (DE-627)ELV006518834 (ELSEVIER)S2210-271X(21)00187-0 DE-627 ger DE-627 rda eng 540 DE-600 Zhao, Yanyun verfasserin aut Structures, relative stability, bond dissociation energies, and stabilization energies of alkynes and imines from a homodesmotic reaction 2021 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier On the basis of full optimizations at B3LYP-D3(BJ)/def2-QZVP level, the stabilization energies and relative stability of a series of alkynes and imines with 20 different substituents have been systematically studied with the assistance of the homodesmotic reaction of R-C≡C-H with H2C=N-H to generate H2C=N-R and H-C≡C-H. Some crucial geometries of the R-C≡C-H and H2C=N-R were analyzed and compared with various theoretical tools such as the topology analyses, NCI analyses, LOL-π color-filled maps and localized molecular orbitals. In addition, the bond dissociation energies and the IBSI values, including H-C≡C-H and H2C=N-H, were also calculated for further understanding their relative stability. Based on the B3LYP-D3(BJ) results, the stabilization energies and bond dissociation energies at 298.15 K were estimated by single-point energies at B2PLYP-D3(BJ)/cc-pVTZ level. Alkynes and imines Stabilization energies Bond dissociation energies Homodesmotic reaction IBSI Cheng, Xueli verfasserin aut Nie, Kun verfasserin aut Han, Yinfeng verfasserin aut Li, Jikun verfasserin aut Enthalten in Computational and theoretical chemistry New York, NY [u.a.] : Elsevier, 2011 1203 Online-Ressource (DE-627)642889465 (DE-600)2587365-9 (DE-576)335781446 2210-271X nnns volume:1203 GBV_USEFLAG_U SYSFLAG_U GBV_ELV GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2008 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 AR 1203
allfieldsGer	10.1016/j.comptc.2021.113329 doi (DE-627)ELV006518834 (ELSEVIER)S2210-271X(21)00187-0 DE-627 ger DE-627 rda eng 540 DE-600 Zhao, Yanyun verfasserin aut Structures, relative stability, bond dissociation energies, and stabilization energies of alkynes and imines from a homodesmotic reaction 2021 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier On the basis of full optimizations at B3LYP-D3(BJ)/def2-QZVP level, the stabilization energies and relative stability of a series of alkynes and imines with 20 different substituents have been systematically studied with the assistance of the homodesmotic reaction of R-C≡C-H with H2C=N-H to generate H2C=N-R and H-C≡C-H. Some crucial geometries of the R-C≡C-H and H2C=N-R were analyzed and compared with various theoretical tools such as the topology analyses, NCI analyses, LOL-π color-filled maps and localized molecular orbitals. In addition, the bond dissociation energies and the IBSI values, including H-C≡C-H and H2C=N-H, were also calculated for further understanding their relative stability. Based on the B3LYP-D3(BJ) results, the stabilization energies and bond dissociation energies at 298.15 K were estimated by single-point energies at B2PLYP-D3(BJ)/cc-pVTZ level. Alkynes and imines Stabilization energies Bond dissociation energies Homodesmotic reaction IBSI Cheng, Xueli verfasserin aut Nie, Kun verfasserin aut Han, Yinfeng verfasserin aut Li, Jikun verfasserin aut Enthalten in Computational and theoretical chemistry New York, NY [u.a.] : Elsevier, 2011 1203 Online-Ressource (DE-627)642889465 (DE-600)2587365-9 (DE-576)335781446 2210-271X nnns volume:1203 GBV_USEFLAG_U SYSFLAG_U GBV_ELV GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2008 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 AR 1203
allfieldsSound	10.1016/j.comptc.2021.113329 doi (DE-627)ELV006518834 (ELSEVIER)S2210-271X(21)00187-0 DE-627 ger DE-627 rda eng 540 DE-600 Zhao, Yanyun verfasserin aut Structures, relative stability, bond dissociation energies, and stabilization energies of alkynes and imines from a homodesmotic reaction 2021 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier On the basis of full optimizations at B3LYP-D3(BJ)/def2-QZVP level, the stabilization energies and relative stability of a series of alkynes and imines with 20 different substituents have been systematically studied with the assistance of the homodesmotic reaction of R-C≡C-H with H2C=N-H to generate H2C=N-R and H-C≡C-H. Some crucial geometries of the R-C≡C-H and H2C=N-R were analyzed and compared with various theoretical tools such as the topology analyses, NCI analyses, LOL-π color-filled maps and localized molecular orbitals. In addition, the bond dissociation energies and the IBSI values, including H-C≡C-H and H2C=N-H, were also calculated for further understanding their relative stability. Based on the B3LYP-D3(BJ) results, the stabilization energies and bond dissociation energies at 298.15 K were estimated by single-point energies at B2PLYP-D3(BJ)/cc-pVTZ level. Alkynes and imines Stabilization energies Bond dissociation energies Homodesmotic reaction IBSI Cheng, Xueli verfasserin aut Nie, Kun verfasserin aut Han, Yinfeng verfasserin aut Li, Jikun verfasserin aut Enthalten in Computational and theoretical chemistry New York, NY [u.a.] : Elsevier, 2011 1203 Online-Ressource (DE-627)642889465 (DE-600)2587365-9 (DE-576)335781446 2210-271X nnns volume:1203 GBV_USEFLAG_U SYSFLAG_U GBV_ELV GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2008 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 AR 1203
language	English
source	Enthalten in Computational and theoretical chemistry 1203 volume:1203
sourceStr	Enthalten in Computational and theoretical chemistry 1203 volume:1203
format_phy_str_mv	Article
institution	findex.gbv.de
topic_facet	Alkynes and imines Stabilization energies Bond dissociation energies Homodesmotic reaction IBSI
dewey-raw	540
isfreeaccess_bool	false
container_title	Computational and theoretical chemistry
authorswithroles_txt_mv	Zhao, Yanyun @@aut@@ Cheng, Xueli @@aut@@ Nie, Kun @@aut@@ Han, Yinfeng @@aut@@ Li, Jikun @@aut@@
publishDateDaySort_date	2021-01-01T00:00:00Z
hierarchy_top_id	642889465
dewey-sort	3540
id	ELV006518834
language_de	englisch
fullrecord	<?xml version="1.0" encoding="UTF-8"?><collection xmlns="http://www.loc.gov/MARC21/slim"><record><leader>01000caa a22002652 4500</leader><controlfield tag="001">ELV006518834</controlfield><controlfield tag="003">DE-627</controlfield><controlfield tag="005">20230524121924.0</controlfield><controlfield tag="007">cr uuu---uuuuu</controlfield><controlfield tag="008">230505s2021 xx \|\|\|\|\|o 00\| \|\|eng c</controlfield><datafield tag="024" ind1="7" ind2=" "><subfield code="a">10.1016/j.comptc.2021.113329</subfield><subfield code="2">doi</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-627)ELV006518834</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(ELSEVIER)S2210-271X(21)00187-0</subfield></datafield><datafield tag="040" ind1=" " ind2=" "><subfield code="a">DE-627</subfield><subfield code="b">ger</subfield><subfield code="c">DE-627</subfield><subfield code="e">rda</subfield></datafield><datafield tag="041" ind1=" " ind2=" "><subfield code="a">eng</subfield></datafield><datafield tag="082" ind1="0" ind2="4"><subfield code="a">540</subfield><subfield code="q">DE-600</subfield></datafield><datafield tag="100" ind1="1" ind2=" "><subfield code="a">Zhao, Yanyun</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="245" ind1="1" ind2="0"><subfield code="a">Structures, relative stability, bond dissociation energies, and stabilization energies of alkynes and imines from a homodesmotic reaction</subfield></datafield><datafield tag="264" ind1=" " ind2="1"><subfield code="c">2021</subfield></datafield><datafield tag="336" ind1=" " ind2=" "><subfield code="a">nicht spezifiziert</subfield><subfield code="b">zzz</subfield><subfield code="2">rdacontent</subfield></datafield><datafield tag="337" ind1=" " ind2=" "><subfield code="a">Computermedien</subfield><subfield code="b">c</subfield><subfield code="2">rdamedia</subfield></datafield><datafield tag="338" ind1=" " ind2=" "><subfield code="a">Online-Ressource</subfield><subfield code="b">cr</subfield><subfield code="2">rdacarrier</subfield></datafield><datafield tag="520" ind1=" " ind2=" "><subfield code="a">On the basis of full optimizations at B3LYP-D3(BJ)/def2-QZVP level, the stabilization energies and relative stability of a series of alkynes and imines with 20 different substituents have been systematically studied with the assistance of the homodesmotic reaction of R-C≡C-H with H2C=N-H to generate H2C=N-R and H-C≡C-H. Some crucial geometries of the R-C≡C-H and H2C=N-R were analyzed and compared with various theoretical tools such as the topology analyses, NCI analyses, LOL-π color-filled maps and localized molecular orbitals. In addition, the bond dissociation energies and the IBSI values, including H-C≡C-H and H2C=N-H, were also calculated for further understanding their relative stability. Based on the B3LYP-D3(BJ) results, the stabilization energies and bond dissociation energies at 298.15 K were estimated by single-point energies at B2PLYP-D3(BJ)/cc-pVTZ level.</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Alkynes and imines</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Stabilization energies</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Bond dissociation energies</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Homodesmotic reaction</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">IBSI</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Cheng, Xueli</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Nie, Kun</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Han, Yinfeng</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Li, Jikun</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="773" ind1="0" ind2="8"><subfield code="i">Enthalten in</subfield><subfield code="t">Computational and theoretical chemistry</subfield><subfield code="d">New York, NY [u.a.] : Elsevier, 2011</subfield><subfield code="g">1203</subfield><subfield code="h">Online-Ressource</subfield><subfield code="w">(DE-627)642889465</subfield><subfield code="w">(DE-600)2587365-9</subfield><subfield code="w">(DE-576)335781446</subfield><subfield code="x">2210-271X</subfield><subfield code="7">nnns</subfield></datafield><datafield tag="773" ind1="1" ind2="8"><subfield code="g">volume:1203</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_USEFLAG_U</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">SYSFLAG_U</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ELV</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_20</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_22</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_23</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_24</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_31</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_32</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_40</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_60</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_62</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_63</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_65</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_69</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_70</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_73</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_74</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_90</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_95</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_100</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_101</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_105</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_110</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_150</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_151</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_224</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_370</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_602</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_702</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2003</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2004</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2005</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2008</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2011</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2014</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2015</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2020</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2021</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2025</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2027</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2034</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2038</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2044</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2048</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2049</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2050</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2056</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2059</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2061</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2064</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2065</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2068</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2088</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2111</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2112</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2113</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2118</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2122</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2129</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2143</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2147</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2148</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2152</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2153</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2190</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2470</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2507</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2522</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4035</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4037</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4046</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4112</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4125</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4126</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4242</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4251</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4305</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4313</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4322</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4323</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4324</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4325</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4326</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4333</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4334</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4335</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4338</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4393</subfield></datafield><datafield tag="951" ind1=" " ind2=" "><subfield code="a">AR</subfield></datafield><datafield tag="952" ind1=" " ind2=" "><subfield code="d">1203</subfield></datafield></record></collection>
author	Zhao, Yanyun
spellingShingle	Zhao, Yanyun ddc 540 misc Alkynes and imines misc Stabilization energies misc Bond dissociation energies misc Homodesmotic reaction misc IBSI Structures, relative stability, bond dissociation energies, and stabilization energies of alkynes and imines from a homodesmotic reaction
authorStr	Zhao, Yanyun
ppnlink_with_tag_str_mv	@@773@@(DE-627)642889465
format	electronic Article
dewey-ones	540 - Chemistry & allied sciences
delete_txt_mv	keep
author_role	aut aut aut aut aut
collection	elsevier
remote_str	true
illustrated	Not Illustrated
issn	2210-271X
topic_title	540 DE-600 Structures, relative stability, bond dissociation energies, and stabilization energies of alkynes and imines from a homodesmotic reaction Alkynes and imines Stabilization energies Bond dissociation energies Homodesmotic reaction IBSI
topic	ddc 540 misc Alkynes and imines misc Stabilization energies misc Bond dissociation energies misc Homodesmotic reaction misc IBSI
topic_unstemmed	ddc 540 misc Alkynes and imines misc Stabilization energies misc Bond dissociation energies misc Homodesmotic reaction misc IBSI
topic_browse	ddc 540 misc Alkynes and imines misc Stabilization energies misc Bond dissociation energies misc Homodesmotic reaction misc IBSI
format_facet	Elektronische Aufsätze Aufsätze Elektronische Ressource
format_main_str_mv	Text Zeitschrift/Artikel
carriertype_str_mv	cr
hierarchy_parent_title	Computational and theoretical chemistry
hierarchy_parent_id	642889465
dewey-tens	540 - Chemistry
hierarchy_top_title	Computational and theoretical chemistry
isfreeaccess_txt	false
familylinks_str_mv	(DE-627)642889465 (DE-600)2587365-9 (DE-576)335781446
title	Structures, relative stability, bond dissociation energies, and stabilization energies of alkynes and imines from a homodesmotic reaction
ctrlnum	(DE-627)ELV006518834 (ELSEVIER)S2210-271X(21)00187-0
title_full	Structures, relative stability, bond dissociation energies, and stabilization energies of alkynes and imines from a homodesmotic reaction
author_sort	Zhao, Yanyun
journal	Computational and theoretical chemistry
journalStr	Computational and theoretical chemistry
lang_code	eng
isOA_bool	false
dewey-hundreds	500 - Science
recordtype	marc
publishDateSort	2021
contenttype_str_mv	zzz
author_browse	Zhao, Yanyun Cheng, Xueli Nie, Kun Han, Yinfeng Li, Jikun
container_volume	1203
class	540 DE-600
format_se	Elektronische Aufsätze
author-letter	Zhao, Yanyun
doi_str_mv	10.1016/j.comptc.2021.113329
dewey-full	540
author2-role	verfasserin
title_sort	structures, relative stability, bond dissociation energies, and stabilization energies of alkynes and imines from a homodesmotic reaction
title_auth	Structures, relative stability, bond dissociation energies, and stabilization energies of alkynes and imines from a homodesmotic reaction
abstract	On the basis of full optimizations at B3LYP-D3(BJ)/def2-QZVP level, the stabilization energies and relative stability of a series of alkynes and imines with 20 different substituents have been systematically studied with the assistance of the homodesmotic reaction of R-C≡C-H with H2C=N-H to generate H2C=N-R and H-C≡C-H. Some crucial geometries of the R-C≡C-H and H2C=N-R were analyzed and compared with various theoretical tools such as the topology analyses, NCI analyses, LOL-π color-filled maps and localized molecular orbitals. In addition, the bond dissociation energies and the IBSI values, including H-C≡C-H and H2C=N-H, were also calculated for further understanding their relative stability. Based on the B3LYP-D3(BJ) results, the stabilization energies and bond dissociation energies at 298.15 K were estimated by single-point energies at B2PLYP-D3(BJ)/cc-pVTZ level.
abstractGer	On the basis of full optimizations at B3LYP-D3(BJ)/def2-QZVP level, the stabilization energies and relative stability of a series of alkynes and imines with 20 different substituents have been systematically studied with the assistance of the homodesmotic reaction of R-C≡C-H with H2C=N-H to generate H2C=N-R and H-C≡C-H. Some crucial geometries of the R-C≡C-H and H2C=N-R were analyzed and compared with various theoretical tools such as the topology analyses, NCI analyses, LOL-π color-filled maps and localized molecular orbitals. In addition, the bond dissociation energies and the IBSI values, including H-C≡C-H and H2C=N-H, were also calculated for further understanding their relative stability. Based on the B3LYP-D3(BJ) results, the stabilization energies and bond dissociation energies at 298.15 K were estimated by single-point energies at B2PLYP-D3(BJ)/cc-pVTZ level.
abstract_unstemmed	On the basis of full optimizations at B3LYP-D3(BJ)/def2-QZVP level, the stabilization energies and relative stability of a series of alkynes and imines with 20 different substituents have been systematically studied with the assistance of the homodesmotic reaction of R-C≡C-H with H2C=N-H to generate H2C=N-R and H-C≡C-H. Some crucial geometries of the R-C≡C-H and H2C=N-R were analyzed and compared with various theoretical tools such as the topology analyses, NCI analyses, LOL-π color-filled maps and localized molecular orbitals. In addition, the bond dissociation energies and the IBSI values, including H-C≡C-H and H2C=N-H, were also calculated for further understanding their relative stability. Based on the B3LYP-D3(BJ) results, the stabilization energies and bond dissociation energies at 298.15 K were estimated by single-point energies at B2PLYP-D3(BJ)/cc-pVTZ level.
collection_details	GBV_USEFLAG_U SYSFLAG_U GBV_ELV GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2008 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393
title_short	Structures, relative stability, bond dissociation energies, and stabilization energies of alkynes and imines from a homodesmotic reaction
remote_bool	true
author2	Cheng, Xueli Nie, Kun Han, Yinfeng Li, Jikun
author2Str	Cheng, Xueli Nie, Kun Han, Yinfeng Li, Jikun
ppnlink	642889465
mediatype_str_mv	c
isOA_txt	false
hochschulschrift_bool	false
doi_str	10.1016/j.comptc.2021.113329
up_date	2024-07-06T21:39:19.795Z
_version_	1803867347795050496
fullrecord_marcxml	<?xml version="1.0" encoding="UTF-8"?><collection xmlns="http://www.loc.gov/MARC21/slim"><record><leader>01000caa a22002652 4500</leader><controlfield tag="001">ELV006518834</controlfield><controlfield tag="003">DE-627</controlfield><controlfield tag="005">20230524121924.0</controlfield><controlfield tag="007">cr uuu---uuuuu</controlfield><controlfield tag="008">230505s2021 xx \|\|\|\|\|o 00\| \|\|eng c</controlfield><datafield tag="024" ind1="7" ind2=" "><subfield code="a">10.1016/j.comptc.2021.113329</subfield><subfield code="2">doi</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-627)ELV006518834</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(ELSEVIER)S2210-271X(21)00187-0</subfield></datafield><datafield tag="040" ind1=" " ind2=" "><subfield code="a">DE-627</subfield><subfield code="b">ger</subfield><subfield code="c">DE-627</subfield><subfield code="e">rda</subfield></datafield><datafield tag="041" ind1=" " ind2=" "><subfield code="a">eng</subfield></datafield><datafield tag="082" ind1="0" ind2="4"><subfield code="a">540</subfield><subfield code="q">DE-600</subfield></datafield><datafield tag="100" ind1="1" ind2=" "><subfield code="a">Zhao, Yanyun</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="245" ind1="1" ind2="0"><subfield code="a">Structures, relative stability, bond dissociation energies, and stabilization energies of alkynes and imines from a homodesmotic reaction</subfield></datafield><datafield tag="264" ind1=" " ind2="1"><subfield code="c">2021</subfield></datafield><datafield tag="336" ind1=" " ind2=" "><subfield code="a">nicht spezifiziert</subfield><subfield code="b">zzz</subfield><subfield code="2">rdacontent</subfield></datafield><datafield tag="337" ind1=" " ind2=" "><subfield code="a">Computermedien</subfield><subfield code="b">c</subfield><subfield code="2">rdamedia</subfield></datafield><datafield tag="338" ind1=" " ind2=" "><subfield code="a">Online-Ressource</subfield><subfield code="b">cr</subfield><subfield code="2">rdacarrier</subfield></datafield><datafield tag="520" ind1=" " ind2=" "><subfield code="a">On the basis of full optimizations at B3LYP-D3(BJ)/def2-QZVP level, the stabilization energies and relative stability of a series of alkynes and imines with 20 different substituents have been systematically studied with the assistance of the homodesmotic reaction of R-C≡C-H with H2C=N-H to generate H2C=N-R and H-C≡C-H. Some crucial geometries of the R-C≡C-H and H2C=N-R were analyzed and compared with various theoretical tools such as the topology analyses, NCI analyses, LOL-π color-filled maps and localized molecular orbitals. In addition, the bond dissociation energies and the IBSI values, including H-C≡C-H and H2C=N-H, were also calculated for further understanding their relative stability. Based on the B3LYP-D3(BJ) results, the stabilization energies and bond dissociation energies at 298.15 K were estimated by single-point energies at B2PLYP-D3(BJ)/cc-pVTZ level.</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Alkynes and imines</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Stabilization energies</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Bond dissociation energies</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Homodesmotic reaction</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">IBSI</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Cheng, Xueli</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Nie, Kun</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Han, Yinfeng</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Li, Jikun</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="773" ind1="0" ind2="8"><subfield code="i">Enthalten in</subfield><subfield code="t">Computational and theoretical chemistry</subfield><subfield code="d">New York, NY [u.a.] : Elsevier, 2011</subfield><subfield code="g">1203</subfield><subfield code="h">Online-Ressource</subfield><subfield code="w">(DE-627)642889465</subfield><subfield code="w">(DE-600)2587365-9</subfield><subfield code="w">(DE-576)335781446</subfield><subfield code="x">2210-271X</subfield><subfield code="7">nnns</subfield></datafield><datafield tag="773" ind1="1" ind2="8"><subfield code="g">volume:1203</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_USEFLAG_U</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">SYSFLAG_U</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ELV</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_20</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_22</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_23</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_24</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_31</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_32</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_40</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_60</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_62</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_63</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_65</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_69</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_70</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_73</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_74</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_90</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_95</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_100</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_101</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_105</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_110</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_150</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_151</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_224</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_370</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_602</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_702</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2003</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2004</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2005</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2008</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2011</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2014</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2015</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2020</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2021</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2025</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2027</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2034</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2038</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2044</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2048</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2049</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2050</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2056</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2059</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2061</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2064</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2065</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2068</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2088</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2111</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2112</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2113</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2118</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2122</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2129</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2143</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2147</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2148</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2152</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2153</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2190</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2470</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2507</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2522</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4035</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4037</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4046</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4112</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4125</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4126</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4242</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4251</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4305</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4313</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4322</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4323</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4324</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4325</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4326</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4333</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4334</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4335</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4338</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4393</subfield></datafield><datafield tag="951" ind1=" " ind2=" "><subfield code="a">AR</subfield></datafield><datafield tag="952" ind1=" " ind2=" "><subfield code="d">1203</subfield></datafield></record></collection>
score	7.402766

Nicht das Richtige dabei?

Schreiben Sie uns!

Structures, relative stability, bond dissociation energies, and stabilization energies of alkynes and imines from a homodesmotic reaction

Nicht das Richtige dabei?

Zugang & Verfügbarkeit

Vorhandene Bände

Nicht das Richtige dabei?