A metastable [(MgF

The electronic and thermodynamic stabilities of the [(MgF3)2]2− dianion (composed of two neutral radical superhalogen MgF3 molecules and two excess electrons) are investigated on the basis of theoretical calculations employing ab initio methods. It is demonstrated that this species is vertically and...
Ausführliche Beschreibung

Gespeichert in:

Autor*in:	Freza, Sylwia [verfasserIn] Anusiewicz, Iwona [verfasserIn] Simons, Jack [verfasserIn] Skurski, Piotr [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2019

Schlagwörter:	Dianion Repulsive Coulomb Barrier Superhalogen

Übergeordnetes Werk:	Enthalten in: Journal of fluorine chemistry - Amsterdam [u.a.] : Elsevier Science, 1971, 220, Seite 41-47
Übergeordnetes Werk:	volume:220 ; pages:41-47

DOI / URN:	10.1016/j.jfluchem.2019.02.007

Katalog-ID:	ELV001980262

Internformat


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520			\|a The electronic and thermodynamic stabilities of the [(MgF3)2]2− dianion (composed of two neutral radical superhalogen MgF3 molecules and two excess electrons) are investigated on the basis of theoretical calculations employing ab initio methods. It is demonstrated that this species is vertically and adiabatically electronically stable (by 5.58 and 2.28 eV, respectively). Although it is susceptible to certain fragmentations, [(MgF3)2]2− is predicted to be kinetically long-lived (due to substantial energy barriers for any of the fragmentation reactions) and thus it is likely to be detected in electrospray mass spectroscopic studies if solutions containing salts of this dianion can be formed. For this reason, the structures and energies of the corresponding Na2[(MgF3)2] salt are also examined as part of this study.
650		4	\|a Dianion
650		4	\|a Repulsive Coulomb Barrier
650		4	\|a Superhalogen
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author_variant	s f sf i a ia j s js p s ps
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allfields	10.1016/j.jfluchem.2019.02.007 doi (DE-627)ELV001980262 (ELSEVIER)S0022-1139(19)30007-7 DE-627 ger DE-627 rda eng 540 DE-600 35.00 bkl Freza, Sylwia verfasserin (orcid)0000-0001-5520-3911 aut A metastable [(MgF 2019 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The electronic and thermodynamic stabilities of the [(MgF3)2]2− dianion (composed of two neutral radical superhalogen MgF3 molecules and two excess electrons) are investigated on the basis of theoretical calculations employing ab initio methods. It is demonstrated that this species is vertically and adiabatically electronically stable (by 5.58 and 2.28 eV, respectively). Although it is susceptible to certain fragmentations, [(MgF3)2]2− is predicted to be kinetically long-lived (due to substantial energy barriers for any of the fragmentation reactions) and thus it is likely to be detected in electrospray mass spectroscopic studies if solutions containing salts of this dianion can be formed. For this reason, the structures and energies of the corresponding Na2[(MgF3)2] salt are also examined as part of this study. Dianion Repulsive Coulomb Barrier Superhalogen Anusiewicz, Iwona verfasserin aut Simons, Jack verfasserin aut Skurski, Piotr verfasserin aut Enthalten in Journal of fluorine chemistry Amsterdam [u.a.] : Elsevier Science, 1971 220, Seite 41-47 Online-Ressource (DE-627)302467750 (DE-600)1491286-7 (DE-576)095299793 nnns volume:220 pages:41-47 GBV_USEFLAG_U SYSFLAG_U GBV_ELV SSG-OLC-PHA 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_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_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_2336 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 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 35.00 Chemie: Allgemeines AR 220 41-47
spelling	10.1016/j.jfluchem.2019.02.007 doi (DE-627)ELV001980262 (ELSEVIER)S0022-1139(19)30007-7 DE-627 ger DE-627 rda eng 540 DE-600 35.00 bkl Freza, Sylwia verfasserin (orcid)0000-0001-5520-3911 aut A metastable [(MgF 2019 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The electronic and thermodynamic stabilities of the [(MgF3)2]2− dianion (composed of two neutral radical superhalogen MgF3 molecules and two excess electrons) are investigated on the basis of theoretical calculations employing ab initio methods. It is demonstrated that this species is vertically and adiabatically electronically stable (by 5.58 and 2.28 eV, respectively). Although it is susceptible to certain fragmentations, [(MgF3)2]2− is predicted to be kinetically long-lived (due to substantial energy barriers for any of the fragmentation reactions) and thus it is likely to be detected in electrospray mass spectroscopic studies if solutions containing salts of this dianion can be formed. For this reason, the structures and energies of the corresponding Na2[(MgF3)2] salt are also examined as part of this study. Dianion Repulsive Coulomb Barrier Superhalogen Anusiewicz, Iwona verfasserin aut Simons, Jack verfasserin aut Skurski, Piotr verfasserin aut Enthalten in Journal of fluorine chemistry Amsterdam [u.a.] : Elsevier Science, 1971 220, Seite 41-47 Online-Ressource (DE-627)302467750 (DE-600)1491286-7 (DE-576)095299793 nnns volume:220 pages:41-47 GBV_USEFLAG_U SYSFLAG_U GBV_ELV SSG-OLC-PHA 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_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_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_2336 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 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 35.00 Chemie: Allgemeines AR 220 41-47
allfields_unstemmed	10.1016/j.jfluchem.2019.02.007 doi (DE-627)ELV001980262 (ELSEVIER)S0022-1139(19)30007-7 DE-627 ger DE-627 rda eng 540 DE-600 35.00 bkl Freza, Sylwia verfasserin (orcid)0000-0001-5520-3911 aut A metastable [(MgF 2019 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The electronic and thermodynamic stabilities of the [(MgF3)2]2− dianion (composed of two neutral radical superhalogen MgF3 molecules and two excess electrons) are investigated on the basis of theoretical calculations employing ab initio methods. It is demonstrated that this species is vertically and adiabatically electronically stable (by 5.58 and 2.28 eV, respectively). Although it is susceptible to certain fragmentations, [(MgF3)2]2− is predicted to be kinetically long-lived (due to substantial energy barriers for any of the fragmentation reactions) and thus it is likely to be detected in electrospray mass spectroscopic studies if solutions containing salts of this dianion can be formed. For this reason, the structures and energies of the corresponding Na2[(MgF3)2] salt are also examined as part of this study. Dianion Repulsive Coulomb Barrier Superhalogen Anusiewicz, Iwona verfasserin aut Simons, Jack verfasserin aut Skurski, Piotr verfasserin aut Enthalten in Journal of fluorine chemistry Amsterdam [u.a.] : Elsevier Science, 1971 220, Seite 41-47 Online-Ressource (DE-627)302467750 (DE-600)1491286-7 (DE-576)095299793 nnns volume:220 pages:41-47 GBV_USEFLAG_U SYSFLAG_U GBV_ELV SSG-OLC-PHA 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_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_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_2336 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 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 35.00 Chemie: Allgemeines AR 220 41-47
allfieldsGer	10.1016/j.jfluchem.2019.02.007 doi (DE-627)ELV001980262 (ELSEVIER)S0022-1139(19)30007-7 DE-627 ger DE-627 rda eng 540 DE-600 35.00 bkl Freza, Sylwia verfasserin (orcid)0000-0001-5520-3911 aut A metastable [(MgF 2019 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The electronic and thermodynamic stabilities of the [(MgF3)2]2− dianion (composed of two neutral radical superhalogen MgF3 molecules and two excess electrons) are investigated on the basis of theoretical calculations employing ab initio methods. It is demonstrated that this species is vertically and adiabatically electronically stable (by 5.58 and 2.28 eV, respectively). Although it is susceptible to certain fragmentations, [(MgF3)2]2− is predicted to be kinetically long-lived (due to substantial energy barriers for any of the fragmentation reactions) and thus it is likely to be detected in electrospray mass spectroscopic studies if solutions containing salts of this dianion can be formed. For this reason, the structures and energies of the corresponding Na2[(MgF3)2] salt are also examined as part of this study. Dianion Repulsive Coulomb Barrier Superhalogen Anusiewicz, Iwona verfasserin aut Simons, Jack verfasserin aut Skurski, Piotr verfasserin aut Enthalten in Journal of fluorine chemistry Amsterdam [u.a.] : Elsevier Science, 1971 220, Seite 41-47 Online-Ressource (DE-627)302467750 (DE-600)1491286-7 (DE-576)095299793 nnns volume:220 pages:41-47 GBV_USEFLAG_U SYSFLAG_U GBV_ELV SSG-OLC-PHA 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_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_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_2336 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 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 35.00 Chemie: Allgemeines AR 220 41-47
allfieldsSound	10.1016/j.jfluchem.2019.02.007 doi (DE-627)ELV001980262 (ELSEVIER)S0022-1139(19)30007-7 DE-627 ger DE-627 rda eng 540 DE-600 35.00 bkl Freza, Sylwia verfasserin (orcid)0000-0001-5520-3911 aut A metastable [(MgF 2019 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The electronic and thermodynamic stabilities of the [(MgF3)2]2− dianion (composed of two neutral radical superhalogen MgF3 molecules and two excess electrons) are investigated on the basis of theoretical calculations employing ab initio methods. It is demonstrated that this species is vertically and adiabatically electronically stable (by 5.58 and 2.28 eV, respectively). Although it is susceptible to certain fragmentations, [(MgF3)2]2− is predicted to be kinetically long-lived (due to substantial energy barriers for any of the fragmentation reactions) and thus it is likely to be detected in electrospray mass spectroscopic studies if solutions containing salts of this dianion can be formed. For this reason, the structures and energies of the corresponding Na2[(MgF3)2] salt are also examined as part of this study. Dianion Repulsive Coulomb Barrier Superhalogen Anusiewicz, Iwona verfasserin aut Simons, Jack verfasserin aut Skurski, Piotr verfasserin aut Enthalten in Journal of fluorine chemistry Amsterdam [u.a.] : Elsevier Science, 1971 220, Seite 41-47 Online-Ressource (DE-627)302467750 (DE-600)1491286-7 (DE-576)095299793 nnns volume:220 pages:41-47 GBV_USEFLAG_U SYSFLAG_U GBV_ELV SSG-OLC-PHA 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_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_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_2336 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 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 35.00 Chemie: Allgemeines AR 220 41-47
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author	Freza, Sylwia
spellingShingle	Freza, Sylwia ddc 540 bkl 35.00 misc Dianion misc Repulsive Coulomb Barrier misc Superhalogen A metastable [(MgF
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topic_title	540 DE-600 35.00 bkl A metastable [(MgF Dianion Repulsive Coulomb Barrier Superhalogen
topic	ddc 540 bkl 35.00 misc Dianion misc Repulsive Coulomb Barrier misc Superhalogen
topic_unstemmed	ddc 540 bkl 35.00 misc Dianion misc Repulsive Coulomb Barrier misc Superhalogen
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title	A metastable [(MgF
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title_full	A metastable [(MgF
author_sort	Freza, Sylwia
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title_sort	a metastable [(mgf
title_auth	A metastable [(MgF
abstract	The electronic and thermodynamic stabilities of the [(MgF3)2]2− dianion (composed of two neutral radical superhalogen MgF3 molecules and two excess electrons) are investigated on the basis of theoretical calculations employing ab initio methods. It is demonstrated that this species is vertically and adiabatically electronically stable (by 5.58 and 2.28 eV, respectively). Although it is susceptible to certain fragmentations, [(MgF3)2]2− is predicted to be kinetically long-lived (due to substantial energy barriers for any of the fragmentation reactions) and thus it is likely to be detected in electrospray mass spectroscopic studies if solutions containing salts of this dianion can be formed. For this reason, the structures and energies of the corresponding Na2[(MgF3)2] salt are also examined as part of this study.
abstractGer	The electronic and thermodynamic stabilities of the [(MgF3)2]2− dianion (composed of two neutral radical superhalogen MgF3 molecules and two excess electrons) are investigated on the basis of theoretical calculations employing ab initio methods. It is demonstrated that this species is vertically and adiabatically electronically stable (by 5.58 and 2.28 eV, respectively). Although it is susceptible to certain fragmentations, [(MgF3)2]2− is predicted to be kinetically long-lived (due to substantial energy barriers for any of the fragmentation reactions) and thus it is likely to be detected in electrospray mass spectroscopic studies if solutions containing salts of this dianion can be formed. For this reason, the structures and energies of the corresponding Na2[(MgF3)2] salt are also examined as part of this study.
abstract_unstemmed	The electronic and thermodynamic stabilities of the [(MgF3)2]2− dianion (composed of two neutral radical superhalogen MgF3 molecules and two excess electrons) are investigated on the basis of theoretical calculations employing ab initio methods. It is demonstrated that this species is vertically and adiabatically electronically stable (by 5.58 and 2.28 eV, respectively). Although it is susceptible to certain fragmentations, [(MgF3)2]2− is predicted to be kinetically long-lived (due to substantial energy barriers for any of the fragmentation reactions) and thus it is likely to be detected in electrospray mass spectroscopic studies if solutions containing salts of this dianion can be formed. For this reason, the structures and energies of the corresponding Na2[(MgF3)2] salt are also examined as part of this study.
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title_short	A metastable [(MgF
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author2	Anusiewicz, Iwona Simons, Jack Skurski, Piotr
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up_date	2024-07-06T23:13:13.166Z
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It is demonstrated that this species is vertically and adiabatically electronically stable (by 5.58 and 2.28 eV, respectively). Although it is susceptible to certain fragmentations, [(MgF3)2]2− is predicted to be kinetically long-lived (due to substantial energy barriers for any of the fragmentation reactions) and thus it is likely to be detected in electrospray mass spectroscopic studies if solutions containing salts of this dianion can be formed. 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