Platinum(II), palladium(II) and gold(I) benzimidazolin-2-ylidene as potential probes for determination of N-heterocyclic carbene donor strengths and steric bulks by DFT calculations

Abstract Correlation between the donor strength of N-heterocyclic carbenes (NHC) and the M–$ C_{carbene} $ bond distances in complexes of the type trans-[$ MX_{2} $(i$ Pr_{2} $-bimy)(NHC)] ($ MX_{2} $ = $ PtCl_{2} $, $ PdBr_{2} $; i$ Pr_{2} $-bimy = 1,3-diisopropylbenzimidazolin-2-ylidene) and [Au(i...
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Autor*in:	NGUYEN, VAN HA [verfasserIn] DINH, THI HONG NGOC [verfasserIn] DANG, THANH TUAN [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2020

Schlagwörter:	N-heterocyclic carbene Huynh’s electronic parameter (HEP) platinum(II) carbene palladium(II) carbene gold(I) carbene percent volume buried (% )

Übergeordnetes Werk:	Enthalten in: Journal of chemical sciences - Bangalore : Indian Academy of Science, 1980, 132(2020), 1 vom: 27. Juni
Übergeordnetes Werk:	volume:132 ; year:2020 ; number:1 ; day:27 ; month:06

Links:	Volltext

DOI / URN:	10.1007/s12039-020-01785-2

Katalog-ID:	SPR04017204X

Internformat


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245	1	0	\|a Platinum(II), palladium(II) and gold(I) benzimidazolin-2-ylidene as potential probes for determination of N-heterocyclic carbene donor strengths and steric bulks by DFT calculations
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520			\|a Abstract Correlation between the donor strength of N-heterocyclic carbenes (NHC) and the M–$ C_{carbene} $ bond distances in complexes of the type trans-[$ MX_{2} $(i$ Pr_{2} $-bimy)(NHC)] ($ MX_{2} $ = $ PtCl_{2} $, $ PdBr_{2} $; i$ Pr_{2} $-bimy = 1,3-diisopropylbenzimidazolin-2-ylidene) and [Au(i$ Pr_{2} $-bimy)(NHC)]+ was investigated for a selection of 20 carbenes. The structures of the complexes were first optimized in gas phase. The bond lengths between metal (Pt, Pd and Au) and the carbene carbon of i$ Pr_{2} $-bimy probe and NHC carbene under studied were then measured. Their correlation to the donor strength, evaluated using Huynh’s electronic parameter (HEP) was then examined. The results show good linear fitting between HEP value and Pd–$ C_{probe} $ carbene distances or Hirchfeld atomic charge of the i$ Pr_{2} $-bimy probe ($ C_{probe} $), suggesting the possibility of using theoretical approach for evaluation of donor strength for N-heterocyclic carbenes. In addition to the determination of NHC donicity, the optimized geometries can also be utilized as inputs for calculation of the steric properties, namely percent volume buried of the NHC ligands. Graphic abstract Donor strength of N-heterocyclic carbene (NHC) ligands can be evaluated using theoretically optimized geometries for complexes of the type trans-[$ PdBr_{2} $(i$ Pr_{2} $-bimy)(NHC)] (where i$ Pr_{2} $-bimy probe is 1,3-diisopropyl benzimidazolin-2-ylidene). Correlation between Pd–$ C_{probe} $ bond length and ligand L donor strength in Huynh’s electronic parameter (HEP) is expressed by the equation [$ d_{Pt–Cprobe} $] = 0.00352 × [HEP] + 1.396 with correlation coefficient value of 0.97. Alternatively, HEP value can also be calculated from the Hirschfeld atomic charge on the i$ Pr_{2} $-bimy carbene carbon atom ($ C_{probe} $) via the equation [$ C_{probe} $ charge] = 0.00185 × [HEP] + 0.311.
650		4	\|a N-heterocyclic carbene \|7 (dpeaa)DE-He213
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650		4	\|a palladium(II) carbene \|7 (dpeaa)DE-He213
650		4	\|a gold(I) carbene \|7 (dpeaa)DE-He213
650		4	\|a percent volume buried (% \|7 (dpeaa)DE-He213
650		4	\|a ) \|7 (dpeaa)DE-He213
700	1		\|a DINH, THI HONG NGOC \|e verfasserin \|4 aut
700	1		\|a DANG, THANH TUAN \|e verfasserin \|4 aut
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912			\|a GBV_ILN_31
912			\|a GBV_ILN_32
912			\|a GBV_ILN_39
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_105
912			\|a GBV_ILN_110
912			\|a GBV_ILN_120
912			\|a GBV_ILN_138
912			\|a GBV_ILN_150
912			\|a GBV_ILN_151
912			\|a GBV_ILN_152
912			\|a GBV_ILN_161
912			\|a GBV_ILN_170
912			\|a GBV_ILN_171
912			\|a GBV_ILN_187
912			\|a GBV_ILN_206
912			\|a GBV_ILN_213
912			\|a GBV_ILN_224
912			\|a GBV_ILN_230
912			\|a GBV_ILN_250
912			\|a GBV_ILN_281
912			\|a GBV_ILN_285
912			\|a GBV_ILN_293
912			\|a GBV_ILN_370
912			\|a GBV_ILN_602
912			\|a GBV_ILN_636
912			\|a GBV_ILN_702
912			\|a GBV_ILN_2001
912			\|a GBV_ILN_2003
912			\|a GBV_ILN_2004
912			\|a GBV_ILN_2005
912			\|a GBV_ILN_2006
912			\|a GBV_ILN_2007
912			\|a GBV_ILN_2008
912			\|a GBV_ILN_2009
912			\|a GBV_ILN_2010
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_2026
912			\|a GBV_ILN_2027
912			\|a GBV_ILN_2031
912			\|a GBV_ILN_2034
912			\|a GBV_ILN_2037
912			\|a GBV_ILN_2038
912			\|a GBV_ILN_2039
912			\|a GBV_ILN_2044
912			\|a GBV_ILN_2048
912			\|a GBV_ILN_2049
912			\|a GBV_ILN_2050
912			\|a GBV_ILN_2055
912			\|a GBV_ILN_2056
912			\|a GBV_ILN_2057
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_2093
912			\|a GBV_ILN_2106
912			\|a GBV_ILN_2107
912			\|a GBV_ILN_2108
912			\|a GBV_ILN_2110
912			\|a GBV_ILN_2111
912			\|a GBV_ILN_2112
912			\|a GBV_ILN_2113
912			\|a GBV_ILN_2118
912			\|a GBV_ILN_2119
912			\|a GBV_ILN_2122
912			\|a GBV_ILN_2129
912			\|a GBV_ILN_2143
912			\|a GBV_ILN_2144
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912			\|a GBV_ILN_2507
912			\|a GBV_ILN_2522
912			\|a GBV_ILN_2548
912			\|a GBV_ILN_4012
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_4246
912			\|a GBV_ILN_4249
912			\|a GBV_ILN_4251
912			\|a GBV_ILN_4305
912			\|a GBV_ILN_4306
912			\|a GBV_ILN_4307
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_4328
912			\|a GBV_ILN_4333
912			\|a GBV_ILN_4334
912			\|a GBV_ILN_4335
912			\|a GBV_ILN_4336
912			\|a GBV_ILN_4338
912			\|a GBV_ILN_4367
912			\|a GBV_ILN_4393
912			\|a GBV_ILN_4700
936	b	k	\|a 35.00 \|q ASE
936	b	k	\|a 35.04 \|q ASE
951			\|a AR
952			\|d 132 \|j 2020 \|e 1 \|b 27 \|c 06

Indexfelder

author_variant	v h n vh vhn t h n d thn thnd t t d tt ttd
matchkey_str	article:09737103:2020----::ltnmialduiadodbniiaoi2ldnaptnilrbsodtriainfhtrccicreeoo
hierarchy_sort_str	2020
bklnumber	35.00 35.04
publishDate	2020
allfields	10.1007/s12039-020-01785-2 doi (DE-627)SPR04017204X (DE-599)SPRs12039-020-01785-2-e (SPR)s12039-020-01785-2-e DE-627 ger DE-627 rakwb eng 000 500 060 ASE 35.00 bkl 35.04 bkl NGUYEN, VAN HA verfasserin aut Platinum(II), palladium(II) and gold(I) benzimidazolin-2-ylidene as potential probes for determination of N-heterocyclic carbene donor strengths and steric bulks by DFT calculations 2020 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract Correlation between the donor strength of N-heterocyclic carbenes (NHC) and the M–$ C_{carbene} $ bond distances in complexes of the type trans-[$ MX_{2} $(i$ Pr_{2} $-bimy)(NHC)] ($ MX_{2} $ = $ PtCl_{2} $, $ PdBr_{2} $; i$ Pr_{2} $-bimy = 1,3-diisopropylbenzimidazolin-2-ylidene) and [Au(i$ Pr_{2} $-bimy)(NHC)]+ was investigated for a selection of 20 carbenes. The structures of the complexes were first optimized in gas phase. The bond lengths between metal (Pt, Pd and Au) and the carbene carbon of i$ Pr_{2} $-bimy probe and NHC carbene under studied were then measured. Their correlation to the donor strength, evaluated using Huynh’s electronic parameter (HEP) was then examined. The results show good linear fitting between HEP value and Pd–$ C_{probe} $ carbene distances or Hirchfeld atomic charge of the i$ Pr_{2} $-bimy probe ($ C_{probe} $), suggesting the possibility of using theoretical approach for evaluation of donor strength for N-heterocyclic carbenes. In addition to the determination of NHC donicity, the optimized geometries can also be utilized as inputs for calculation of the steric properties, namely percent volume buried of the NHC ligands. Graphic abstract Donor strength of N-heterocyclic carbene (NHC) ligands can be evaluated using theoretically optimized geometries for complexes of the type trans-[$ PdBr_{2} $(i$ Pr_{2} $-bimy)(NHC)] (where i$ Pr_{2} $-bimy probe is 1,3-diisopropyl benzimidazolin-2-ylidene). Correlation between Pd–$ C_{probe} $ bond length and ligand L donor strength in Huynh’s electronic parameter (HEP) is expressed by the equation [$ d_{Pt–Cprobe} $] = 0.00352 × [HEP] + 1.396 with correlation coefficient value of 0.97. Alternatively, HEP value can also be calculated from the Hirschfeld atomic charge on the i$ Pr_{2} $-bimy carbene carbon atom ($ C_{probe} $) via the equation [$ C_{probe} $ charge] = 0.00185 × [HEP] + 0.311. N-heterocyclic carbene (dpeaa)DE-He213 Huynh’s electronic parameter (HEP) (dpeaa)DE-He213 platinum(II) carbene (dpeaa)DE-He213 palladium(II) carbene (dpeaa)DE-He213 gold(I) carbene (dpeaa)DE-He213 percent volume buried (% (dpeaa)DE-He213 ) (dpeaa)DE-He213 DINH, THI HONG NGOC verfasserin aut DANG, THANH TUAN verfasserin aut Enthalten in Journal of chemical sciences Bangalore : Indian Academy of Science, 1980 132(2020), 1 vom: 27. Juni (DE-627)338479384 (DE-600)2064209-X 0973-7103 nnns volume:132 year:2020 number:1 day:27 month:06 https://dx.doi.org/10.1007/s12039-020-01785-2 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 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_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4012 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4328 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4393 GBV_ILN_4700 35.00 ASE 35.04 ASE AR 132 2020 1 27 06
spelling	10.1007/s12039-020-01785-2 doi (DE-627)SPR04017204X (DE-599)SPRs12039-020-01785-2-e (SPR)s12039-020-01785-2-e DE-627 ger DE-627 rakwb eng 000 500 060 ASE 35.00 bkl 35.04 bkl NGUYEN, VAN HA verfasserin aut Platinum(II), palladium(II) and gold(I) benzimidazolin-2-ylidene as potential probes for determination of N-heterocyclic carbene donor strengths and steric bulks by DFT calculations 2020 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract Correlation between the donor strength of N-heterocyclic carbenes (NHC) and the M–$ C_{carbene} $ bond distances in complexes of the type trans-[$ MX_{2} $(i$ Pr_{2} $-bimy)(NHC)] ($ MX_{2} $ = $ PtCl_{2} $, $ PdBr_{2} $; i$ Pr_{2} $-bimy = 1,3-diisopropylbenzimidazolin-2-ylidene) and [Au(i$ Pr_{2} $-bimy)(NHC)]+ was investigated for a selection of 20 carbenes. The structures of the complexes were first optimized in gas phase. The bond lengths between metal (Pt, Pd and Au) and the carbene carbon of i$ Pr_{2} $-bimy probe and NHC carbene under studied were then measured. Their correlation to the donor strength, evaluated using Huynh’s electronic parameter (HEP) was then examined. The results show good linear fitting between HEP value and Pd–$ C_{probe} $ carbene distances or Hirchfeld atomic charge of the i$ Pr_{2} $-bimy probe ($ C_{probe} $), suggesting the possibility of using theoretical approach for evaluation of donor strength for N-heterocyclic carbenes. In addition to the determination of NHC donicity, the optimized geometries can also be utilized as inputs for calculation of the steric properties, namely percent volume buried of the NHC ligands. Graphic abstract Donor strength of N-heterocyclic carbene (NHC) ligands can be evaluated using theoretically optimized geometries for complexes of the type trans-[$ PdBr_{2} $(i$ Pr_{2} $-bimy)(NHC)] (where i$ Pr_{2} $-bimy probe is 1,3-diisopropyl benzimidazolin-2-ylidene). Correlation between Pd–$ C_{probe} $ bond length and ligand L donor strength in Huynh’s electronic parameter (HEP) is expressed by the equation [$ d_{Pt–Cprobe} $] = 0.00352 × [HEP] + 1.396 with correlation coefficient value of 0.97. Alternatively, HEP value can also be calculated from the Hirschfeld atomic charge on the i$ Pr_{2} $-bimy carbene carbon atom ($ C_{probe} $) via the equation [$ C_{probe} $ charge] = 0.00185 × [HEP] + 0.311. N-heterocyclic carbene (dpeaa)DE-He213 Huynh’s electronic parameter (HEP) (dpeaa)DE-He213 platinum(II) carbene (dpeaa)DE-He213 palladium(II) carbene (dpeaa)DE-He213 gold(I) carbene (dpeaa)DE-He213 percent volume buried (% (dpeaa)DE-He213 ) (dpeaa)DE-He213 DINH, THI HONG NGOC verfasserin aut DANG, THANH TUAN verfasserin aut Enthalten in Journal of chemical sciences Bangalore : Indian Academy of Science, 1980 132(2020), 1 vom: 27. Juni (DE-627)338479384 (DE-600)2064209-X 0973-7103 nnns volume:132 year:2020 number:1 day:27 month:06 https://dx.doi.org/10.1007/s12039-020-01785-2 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 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_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4012 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4328 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4393 GBV_ILN_4700 35.00 ASE 35.04 ASE AR 132 2020 1 27 06
allfields_unstemmed	10.1007/s12039-020-01785-2 doi (DE-627)SPR04017204X (DE-599)SPRs12039-020-01785-2-e (SPR)s12039-020-01785-2-e DE-627 ger DE-627 rakwb eng 000 500 060 ASE 35.00 bkl 35.04 bkl NGUYEN, VAN HA verfasserin aut Platinum(II), palladium(II) and gold(I) benzimidazolin-2-ylidene as potential probes for determination of N-heterocyclic carbene donor strengths and steric bulks by DFT calculations 2020 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract Correlation between the donor strength of N-heterocyclic carbenes (NHC) and the M–$ C_{carbene} $ bond distances in complexes of the type trans-[$ MX_{2} $(i$ Pr_{2} $-bimy)(NHC)] ($ MX_{2} $ = $ PtCl_{2} $, $ PdBr_{2} $; i$ Pr_{2} $-bimy = 1,3-diisopropylbenzimidazolin-2-ylidene) and [Au(i$ Pr_{2} $-bimy)(NHC)]+ was investigated for a selection of 20 carbenes. The structures of the complexes were first optimized in gas phase. The bond lengths between metal (Pt, Pd and Au) and the carbene carbon of i$ Pr_{2} $-bimy probe and NHC carbene under studied were then measured. Their correlation to the donor strength, evaluated using Huynh’s electronic parameter (HEP) was then examined. The results show good linear fitting between HEP value and Pd–$ C_{probe} $ carbene distances or Hirchfeld atomic charge of the i$ Pr_{2} $-bimy probe ($ C_{probe} $), suggesting the possibility of using theoretical approach for evaluation of donor strength for N-heterocyclic carbenes. In addition to the determination of NHC donicity, the optimized geometries can also be utilized as inputs for calculation of the steric properties, namely percent volume buried of the NHC ligands. Graphic abstract Donor strength of N-heterocyclic carbene (NHC) ligands can be evaluated using theoretically optimized geometries for complexes of the type trans-[$ PdBr_{2} $(i$ Pr_{2} $-bimy)(NHC)] (where i$ Pr_{2} $-bimy probe is 1,3-diisopropyl benzimidazolin-2-ylidene). Correlation between Pd–$ C_{probe} $ bond length and ligand L donor strength in Huynh’s electronic parameter (HEP) is expressed by the equation [$ d_{Pt–Cprobe} $] = 0.00352 × [HEP] + 1.396 with correlation coefficient value of 0.97. Alternatively, HEP value can also be calculated from the Hirschfeld atomic charge on the i$ Pr_{2} $-bimy carbene carbon atom ($ C_{probe} $) via the equation [$ C_{probe} $ charge] = 0.00185 × [HEP] + 0.311. N-heterocyclic carbene (dpeaa)DE-He213 Huynh’s electronic parameter (HEP) (dpeaa)DE-He213 platinum(II) carbene (dpeaa)DE-He213 palladium(II) carbene (dpeaa)DE-He213 gold(I) carbene (dpeaa)DE-He213 percent volume buried (% (dpeaa)DE-He213 ) (dpeaa)DE-He213 DINH, THI HONG NGOC verfasserin aut DANG, THANH TUAN verfasserin aut Enthalten in Journal of chemical sciences Bangalore : Indian Academy of Science, 1980 132(2020), 1 vom: 27. Juni (DE-627)338479384 (DE-600)2064209-X 0973-7103 nnns volume:132 year:2020 number:1 day:27 month:06 https://dx.doi.org/10.1007/s12039-020-01785-2 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 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_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4012 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4328 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4393 GBV_ILN_4700 35.00 ASE 35.04 ASE AR 132 2020 1 27 06
allfieldsGer	10.1007/s12039-020-01785-2 doi (DE-627)SPR04017204X (DE-599)SPRs12039-020-01785-2-e (SPR)s12039-020-01785-2-e DE-627 ger DE-627 rakwb eng 000 500 060 ASE 35.00 bkl 35.04 bkl NGUYEN, VAN HA verfasserin aut Platinum(II), palladium(II) and gold(I) benzimidazolin-2-ylidene as potential probes for determination of N-heterocyclic carbene donor strengths and steric bulks by DFT calculations 2020 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract Correlation between the donor strength of N-heterocyclic carbenes (NHC) and the M–$ C_{carbene} $ bond distances in complexes of the type trans-[$ MX_{2} $(i$ Pr_{2} $-bimy)(NHC)] ($ MX_{2} $ = $ PtCl_{2} $, $ PdBr_{2} $; i$ Pr_{2} $-bimy = 1,3-diisopropylbenzimidazolin-2-ylidene) and [Au(i$ Pr_{2} $-bimy)(NHC)]+ was investigated for a selection of 20 carbenes. The structures of the complexes were first optimized in gas phase. The bond lengths between metal (Pt, Pd and Au) and the carbene carbon of i$ Pr_{2} $-bimy probe and NHC carbene under studied were then measured. Their correlation to the donor strength, evaluated using Huynh’s electronic parameter (HEP) was then examined. The results show good linear fitting between HEP value and Pd–$ C_{probe} $ carbene distances or Hirchfeld atomic charge of the i$ Pr_{2} $-bimy probe ($ C_{probe} $), suggesting the possibility of using theoretical approach for evaluation of donor strength for N-heterocyclic carbenes. In addition to the determination of NHC donicity, the optimized geometries can also be utilized as inputs for calculation of the steric properties, namely percent volume buried of the NHC ligands. Graphic abstract Donor strength of N-heterocyclic carbene (NHC) ligands can be evaluated using theoretically optimized geometries for complexes of the type trans-[$ PdBr_{2} $(i$ Pr_{2} $-bimy)(NHC)] (where i$ Pr_{2} $-bimy probe is 1,3-diisopropyl benzimidazolin-2-ylidene). Correlation between Pd–$ C_{probe} $ bond length and ligand L donor strength in Huynh’s electronic parameter (HEP) is expressed by the equation [$ d_{Pt–Cprobe} $] = 0.00352 × [HEP] + 1.396 with correlation coefficient value of 0.97. Alternatively, HEP value can also be calculated from the Hirschfeld atomic charge on the i$ Pr_{2} $-bimy carbene carbon atom ($ C_{probe} $) via the equation [$ C_{probe} $ charge] = 0.00185 × [HEP] + 0.311. N-heterocyclic carbene (dpeaa)DE-He213 Huynh’s electronic parameter (HEP) (dpeaa)DE-He213 platinum(II) carbene (dpeaa)DE-He213 palladium(II) carbene (dpeaa)DE-He213 gold(I) carbene (dpeaa)DE-He213 percent volume buried (% (dpeaa)DE-He213 ) (dpeaa)DE-He213 DINH, THI HONG NGOC verfasserin aut DANG, THANH TUAN verfasserin aut Enthalten in Journal of chemical sciences Bangalore : Indian Academy of Science, 1980 132(2020), 1 vom: 27. Juni (DE-627)338479384 (DE-600)2064209-X 0973-7103 nnns volume:132 year:2020 number:1 day:27 month:06 https://dx.doi.org/10.1007/s12039-020-01785-2 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 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_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4012 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4328 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4393 GBV_ILN_4700 35.00 ASE 35.04 ASE AR 132 2020 1 27 06
allfieldsSound	10.1007/s12039-020-01785-2 doi (DE-627)SPR04017204X (DE-599)SPRs12039-020-01785-2-e (SPR)s12039-020-01785-2-e DE-627 ger DE-627 rakwb eng 000 500 060 ASE 35.00 bkl 35.04 bkl NGUYEN, VAN HA verfasserin aut Platinum(II), palladium(II) and gold(I) benzimidazolin-2-ylidene as potential probes for determination of N-heterocyclic carbene donor strengths and steric bulks by DFT calculations 2020 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract Correlation between the donor strength of N-heterocyclic carbenes (NHC) and the M–$ C_{carbene} $ bond distances in complexes of the type trans-[$ MX_{2} $(i$ Pr_{2} $-bimy)(NHC)] ($ MX_{2} $ = $ PtCl_{2} $, $ PdBr_{2} $; i$ Pr_{2} $-bimy = 1,3-diisopropylbenzimidazolin-2-ylidene) and [Au(i$ Pr_{2} $-bimy)(NHC)]+ was investigated for a selection of 20 carbenes. The structures of the complexes were first optimized in gas phase. The bond lengths between metal (Pt, Pd and Au) and the carbene carbon of i$ Pr_{2} $-bimy probe and NHC carbene under studied were then measured. Their correlation to the donor strength, evaluated using Huynh’s electronic parameter (HEP) was then examined. The results show good linear fitting between HEP value and Pd–$ C_{probe} $ carbene distances or Hirchfeld atomic charge of the i$ Pr_{2} $-bimy probe ($ C_{probe} $), suggesting the possibility of using theoretical approach for evaluation of donor strength for N-heterocyclic carbenes. In addition to the determination of NHC donicity, the optimized geometries can also be utilized as inputs for calculation of the steric properties, namely percent volume buried of the NHC ligands. Graphic abstract Donor strength of N-heterocyclic carbene (NHC) ligands can be evaluated using theoretically optimized geometries for complexes of the type trans-[$ PdBr_{2} $(i$ Pr_{2} $-bimy)(NHC)] (where i$ Pr_{2} $-bimy probe is 1,3-diisopropyl benzimidazolin-2-ylidene). Correlation between Pd–$ C_{probe} $ bond length and ligand L donor strength in Huynh’s electronic parameter (HEP) is expressed by the equation [$ d_{Pt–Cprobe} $] = 0.00352 × [HEP] + 1.396 with correlation coefficient value of 0.97. Alternatively, HEP value can also be calculated from the Hirschfeld atomic charge on the i$ Pr_{2} $-bimy carbene carbon atom ($ C_{probe} $) via the equation [$ C_{probe} $ charge] = 0.00185 × [HEP] + 0.311. N-heterocyclic carbene (dpeaa)DE-He213 Huynh’s electronic parameter (HEP) (dpeaa)DE-He213 platinum(II) carbene (dpeaa)DE-He213 palladium(II) carbene (dpeaa)DE-He213 gold(I) carbene (dpeaa)DE-He213 percent volume buried (% (dpeaa)DE-He213 ) (dpeaa)DE-He213 DINH, THI HONG NGOC verfasserin aut DANG, THANH TUAN verfasserin aut Enthalten in Journal of chemical sciences Bangalore : Indian Academy of Science, 1980 132(2020), 1 vom: 27. Juni (DE-627)338479384 (DE-600)2064209-X 0973-7103 nnns volume:132 year:2020 number:1 day:27 month:06 https://dx.doi.org/10.1007/s12039-020-01785-2 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 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_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4012 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4328 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4393 GBV_ILN_4700 35.00 ASE 35.04 ASE AR 132 2020 1 27 06
language	English
source	Enthalten in Journal of chemical sciences 132(2020), 1 vom: 27. Juni volume:132 year:2020 number:1 day:27 month:06
sourceStr	Enthalten in Journal of chemical sciences 132(2020), 1 vom: 27. Juni volume:132 year:2020 number:1 day:27 month:06
format_phy_str_mv	Article
institution	findex.gbv.de
topic_facet	N-heterocyclic carbene Huynh’s electronic parameter (HEP) platinum(II) carbene palladium(II) carbene gold(I) carbene percent volume buried (% )
dewey-raw	000
isfreeaccess_bool	false
container_title	Journal of chemical sciences
authorswithroles_txt_mv	NGUYEN, VAN HA @@aut@@ DINH, THI HONG NGOC @@aut@@ DANG, THANH TUAN @@aut@@
publishDateDaySort_date	2020-06-27T00:00:00Z
hierarchy_top_id	338479384
dewey-sort	0
id	SPR04017204X
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">SPR04017204X</controlfield><controlfield tag="003">DE-627</controlfield><controlfield tag="005">20230519195942.0</controlfield><controlfield tag="007">cr uuu---uuuuu</controlfield><controlfield tag="008">201007s2020 xx \|\|\|\|\|o 00\| \|\|eng c</controlfield><datafield tag="024" ind1="7" ind2=" "><subfield code="a">10.1007/s12039-020-01785-2</subfield><subfield code="2">doi</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-627)SPR04017204X</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-599)SPRs12039-020-01785-2-e</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(SPR)s12039-020-01785-2-e</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">rakwb</subfield></datafield><datafield tag="041" ind1=" " ind2=" "><subfield code="a">eng</subfield></datafield><datafield tag="082" ind1="0" ind2="4"><subfield code="a">000</subfield><subfield code="a">500</subfield><subfield code="a">060</subfield><subfield code="q">ASE</subfield></datafield><datafield tag="084" ind1=" " ind2=" "><subfield code="a">35.00</subfield><subfield code="2">bkl</subfield></datafield><datafield tag="084" ind1=" " ind2=" "><subfield code="a">35.04</subfield><subfield code="2">bkl</subfield></datafield><datafield tag="100" ind1="1" ind2=" "><subfield code="a">NGUYEN, VAN HA</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="245" ind1="1" ind2="0"><subfield code="a">Platinum(II), palladium(II) and gold(I) benzimidazolin-2-ylidene as potential probes for determination of N-heterocyclic carbene donor strengths and steric bulks by DFT calculations</subfield></datafield><datafield tag="264" ind1=" " ind2="1"><subfield code="c">2020</subfield></datafield><datafield tag="336" ind1=" " ind2=" "><subfield code="a">Text</subfield><subfield code="b">txt</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">Abstract Correlation between the donor strength of N-heterocyclic carbenes (NHC) and the M–$ C_{carbene} $ bond distances in complexes of the type trans-[$ MX_{2} $(i$ Pr_{2} $-bimy)(NHC)] ($ MX_{2} $ = $ PtCl_{2} $, $ PdBr_{2} $; i$ Pr_{2} $-bimy = 1,3-diisopropylbenzimidazolin-2-ylidene) and [Au(i$ Pr_{2} $-bimy)(NHC)]+ was investigated for a selection of 20 carbenes. The structures of the complexes were first optimized in gas phase. The bond lengths between metal (Pt, Pd and Au) and the carbene carbon of i$ Pr_{2} $-bimy probe and NHC carbene under studied were then measured. Their correlation to the donor strength, evaluated using Huynh’s electronic parameter (HEP) was then examined. The results show good linear fitting between HEP value and Pd–$ C_{probe} $ carbene distances or Hirchfeld atomic charge of the i$ Pr_{2} $-bimy probe ($ C_{probe} $), suggesting the possibility of using theoretical approach for evaluation of donor strength for N-heterocyclic carbenes. In addition to the determination of NHC donicity, the optimized geometries can also be utilized as inputs for calculation of the steric properties, namely percent volume buried of the NHC ligands. Graphic abstract Donor strength of N-heterocyclic carbene (NHC) ligands can be evaluated using theoretically optimized geometries for complexes of the type trans-[$ PdBr_{2} $(i$ Pr_{2} $-bimy)(NHC)] (where i$ Pr_{2} $-bimy probe is 1,3-diisopropyl benzimidazolin-2-ylidene). Correlation between Pd–$ C_{probe} $ bond length and ligand L donor strength in Huynh’s electronic parameter (HEP) is expressed by the equation [$ d_{Pt–Cprobe} $] = 0.00352 × [HEP] + 1.396 with correlation coefficient value of 0.97. 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author	NGUYEN, VAN HA
spellingShingle	NGUYEN, VAN HA ddc 000 bkl 35.00 bkl 35.04 misc N-heterocyclic carbene misc Huynh’s electronic parameter (HEP) misc platinum(II) carbene misc palladium(II) carbene misc gold(I) carbene misc percent volume buried (% misc ) Platinum(II), palladium(II) and gold(I) benzimidazolin-2-ylidene as potential probes for determination of N-heterocyclic carbene donor strengths and steric bulks by DFT calculations
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topic_title	000 500 060 ASE 35.00 bkl 35.04 bkl Platinum(II), palladium(II) and gold(I) benzimidazolin-2-ylidene as potential probes for determination of N-heterocyclic carbene donor strengths and steric bulks by DFT calculations N-heterocyclic carbene (dpeaa)DE-He213 Huynh’s electronic parameter (HEP) (dpeaa)DE-He213 platinum(II) carbene (dpeaa)DE-He213 palladium(II) carbene (dpeaa)DE-He213 gold(I) carbene (dpeaa)DE-He213 percent volume buried (% (dpeaa)DE-He213 ) (dpeaa)DE-He213
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topic_unstemmed	ddc 000 bkl 35.00 bkl 35.04 misc N-heterocyclic carbene misc Huynh’s electronic parameter (HEP) misc platinum(II) carbene misc palladium(II) carbene misc gold(I) carbene misc percent volume buried (% misc )
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title	Platinum(II), palladium(II) and gold(I) benzimidazolin-2-ylidene as potential probes for determination of N-heterocyclic carbene donor strengths and steric bulks by DFT calculations
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title_full	Platinum(II), palladium(II) and gold(I) benzimidazolin-2-ylidene as potential probes for determination of N-heterocyclic carbene donor strengths and steric bulks by DFT calculations
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title_sort	platinum(ii), palladium(ii) and gold(i) benzimidazolin-2-ylidene as potential probes for determination of n-heterocyclic carbene donor strengths and steric bulks by dft calculations
title_auth	Platinum(II), palladium(II) and gold(I) benzimidazolin-2-ylidene as potential probes for determination of N-heterocyclic carbene donor strengths and steric bulks by DFT calculations
abstract	Abstract Correlation between the donor strength of N-heterocyclic carbenes (NHC) and the M–$ C_{carbene} $ bond distances in complexes of the type trans-[$ MX_{2} $(i$ Pr_{2} $-bimy)(NHC)] ($ MX_{2} $ = $ PtCl_{2} $, $ PdBr_{2} $; i$ Pr_{2} $-bimy = 1,3-diisopropylbenzimidazolin-2-ylidene) and [Au(i$ Pr_{2} $-bimy)(NHC)]+ was investigated for a selection of 20 carbenes. The structures of the complexes were first optimized in gas phase. The bond lengths between metal (Pt, Pd and Au) and the carbene carbon of i$ Pr_{2} $-bimy probe and NHC carbene under studied were then measured. Their correlation to the donor strength, evaluated using Huynh’s electronic parameter (HEP) was then examined. The results show good linear fitting between HEP value and Pd–$ C_{probe} $ carbene distances or Hirchfeld atomic charge of the i$ Pr_{2} $-bimy probe ($ C_{probe} $), suggesting the possibility of using theoretical approach for evaluation of donor strength for N-heterocyclic carbenes. In addition to the determination of NHC donicity, the optimized geometries can also be utilized as inputs for calculation of the steric properties, namely percent volume buried of the NHC ligands. Graphic abstract Donor strength of N-heterocyclic carbene (NHC) ligands can be evaluated using theoretically optimized geometries for complexes of the type trans-[$ PdBr_{2} $(i$ Pr_{2} $-bimy)(NHC)] (where i$ Pr_{2} $-bimy probe is 1,3-diisopropyl benzimidazolin-2-ylidene). Correlation between Pd–$ C_{probe} $ bond length and ligand L donor strength in Huynh’s electronic parameter (HEP) is expressed by the equation [$ d_{Pt–Cprobe} $] = 0.00352 × [HEP] + 1.396 with correlation coefficient value of 0.97. Alternatively, HEP value can also be calculated from the Hirschfeld atomic charge on the i$ Pr_{2} $-bimy carbene carbon atom ($ C_{probe} $) via the equation [$ C_{probe} $ charge] = 0.00185 × [HEP] + 0.311.
abstractGer	Abstract Correlation between the donor strength of N-heterocyclic carbenes (NHC) and the M–$ C_{carbene} $ bond distances in complexes of the type trans-[$ MX_{2} $(i$ Pr_{2} $-bimy)(NHC)] ($ MX_{2} $ = $ PtCl_{2} $, $ PdBr_{2} $; i$ Pr_{2} $-bimy = 1,3-diisopropylbenzimidazolin-2-ylidene) and [Au(i$ Pr_{2} $-bimy)(NHC)]+ was investigated for a selection of 20 carbenes. The structures of the complexes were first optimized in gas phase. The bond lengths between metal (Pt, Pd and Au) and the carbene carbon of i$ Pr_{2} $-bimy probe and NHC carbene under studied were then measured. Their correlation to the donor strength, evaluated using Huynh’s electronic parameter (HEP) was then examined. The results show good linear fitting between HEP value and Pd–$ C_{probe} $ carbene distances or Hirchfeld atomic charge of the i$ Pr_{2} $-bimy probe ($ C_{probe} $), suggesting the possibility of using theoretical approach for evaluation of donor strength for N-heterocyclic carbenes. In addition to the determination of NHC donicity, the optimized geometries can also be utilized as inputs for calculation of the steric properties, namely percent volume buried of the NHC ligands. Graphic abstract Donor strength of N-heterocyclic carbene (NHC) ligands can be evaluated using theoretically optimized geometries for complexes of the type trans-[$ PdBr_{2} $(i$ Pr_{2} $-bimy)(NHC)] (where i$ Pr_{2} $-bimy probe is 1,3-diisopropyl benzimidazolin-2-ylidene). Correlation between Pd–$ C_{probe} $ bond length and ligand L donor strength in Huynh’s electronic parameter (HEP) is expressed by the equation [$ d_{Pt–Cprobe} $] = 0.00352 × [HEP] + 1.396 with correlation coefficient value of 0.97. Alternatively, HEP value can also be calculated from the Hirschfeld atomic charge on the i$ Pr_{2} $-bimy carbene carbon atom ($ C_{probe} $) via the equation [$ C_{probe} $ charge] = 0.00185 × [HEP] + 0.311.
abstract_unstemmed	Abstract Correlation between the donor strength of N-heterocyclic carbenes (NHC) and the M–$ C_{carbene} $ bond distances in complexes of the type trans-[$ MX_{2} $(i$ Pr_{2} $-bimy)(NHC)] ($ MX_{2} $ = $ PtCl_{2} $, $ PdBr_{2} $; i$ Pr_{2} $-bimy = 1,3-diisopropylbenzimidazolin-2-ylidene) and [Au(i$ Pr_{2} $-bimy)(NHC)]+ was investigated for a selection of 20 carbenes. The structures of the complexes were first optimized in gas phase. The bond lengths between metal (Pt, Pd and Au) and the carbene carbon of i$ Pr_{2} $-bimy probe and NHC carbene under studied were then measured. Their correlation to the donor strength, evaluated using Huynh’s electronic parameter (HEP) was then examined. The results show good linear fitting between HEP value and Pd–$ C_{probe} $ carbene distances or Hirchfeld atomic charge of the i$ Pr_{2} $-bimy probe ($ C_{probe} $), suggesting the possibility of using theoretical approach for evaluation of donor strength for N-heterocyclic carbenes. In addition to the determination of NHC donicity, the optimized geometries can also be utilized as inputs for calculation of the steric properties, namely percent volume buried of the NHC ligands. Graphic abstract Donor strength of N-heterocyclic carbene (NHC) ligands can be evaluated using theoretically optimized geometries for complexes of the type trans-[$ PdBr_{2} $(i$ Pr_{2} $-bimy)(NHC)] (where i$ Pr_{2} $-bimy probe is 1,3-diisopropyl benzimidazolin-2-ylidene). Correlation between Pd–$ C_{probe} $ bond length and ligand L donor strength in Huynh’s electronic parameter (HEP) is expressed by the equation [$ d_{Pt–Cprobe} $] = 0.00352 × [HEP] + 1.396 with correlation coefficient value of 0.97. Alternatively, HEP value can also be calculated from the Hirschfeld atomic charge on the i$ Pr_{2} $-bimy carbene carbon atom ($ C_{probe} $) via the equation [$ C_{probe} $ charge] = 0.00185 × [HEP] + 0.311.
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container_issue	1
title_short	Platinum(II), palladium(II) and gold(I) benzimidazolin-2-ylidene as potential probes for determination of N-heterocyclic carbene donor strengths and steric bulks by DFT calculations
url	https://dx.doi.org/10.1007/s12039-020-01785-2
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author2	DINH, THI HONG NGOC DANG, THANH TUAN
author2Str	DINH, THI HONG NGOC DANG, THANH TUAN
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doi_str	10.1007/s12039-020-01785-2
up_date	2024-07-03T14:15:10.355Z
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Platinum(II), palladium(II) and gold(I) benzimidazolin-2-ylidene as potential probes for determination of N-heterocyclic carbene donor strengths and steric bulks by DFT calculations

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