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} $-bimy = 1,3-diisopropylbenzimidazolin-2-ylidene) and [Au(i...
Ausführliche Beschreibung
Autor*in: |
NGUYEN, VAN HA [verfasserIn] DINH, THI HONG NGOC [verfasserIn] DANG, THANH TUAN [verfasserIn] |
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Format: |
E-Artikel |
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Sprache: |
Englisch |
Erschienen: |
2020 |
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Schlagwörter: |
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Übergeordnetes Werk: |
Enthalten in: Journal of chemical sciences - Bangalore : Indian Academy of Science, 1980, 132(2020), 1 vom: 27. Juni |
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Übergeordnetes Werk: |
volume:132 ; year:2020 ; number:1 ; day:27 ; month:06 |
Links: |
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DOI / URN: |
10.1007/s12039-020-01785-2 |
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Katalog-ID: |
SPR04017204X |
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245 | 1 | 0 | |a Platinum(II), palladium(II) and gold(I) benzimidazolin-2-ylidene as potential probes for determination of N-heterocyclic carbene donor strengths and steric bulks by DFT calculations |
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520 | |a Abstract Correlation between the donor strength of N-heterocyclic carbenes (NHC) and the M–$ 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 | |
650 | 4 | |a Huynh’s electronic parameter (HEP) |7 (dpeaa)DE-He213 | |
650 | 4 | |a platinum(II) carbene |7 (dpeaa)DE-He213 | |
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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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 |
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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 |
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English |
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Enthalten in Journal of chemical sciences 132(2020), 1 vom: 27. Juni volume:132 year:2020 number:1 day:27 month:06 |
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topic_facet |
N-heterocyclic carbene Huynh’s electronic parameter (HEP) platinum(II) carbene palladium(II) carbene gold(I) carbene percent volume buried (% ) |
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NGUYEN, VAN HA @@aut@@ DINH, THI HONG NGOC @@aut@@ DANG, THANH TUAN @@aut@@ |
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2020-06-27T00:00:00Z |
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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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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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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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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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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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(DE-627)SPR04017204X (DE-599)SPRs12039-020-01785-2-e (SPR)s12039-020-01785-2-e |
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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NGUYEN, VAN HA |
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NGUYEN, VAN HA DINH, THI HONG NGOC DANG, THANH TUAN |
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NGUYEN, VAN HA |
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10.1007/s12039-020-01785-2 |
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verfasserin |
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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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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DINH, THI HONG NGOC DANG, THANH TUAN |
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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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|
score |
7.400646 |