A computational study on the insertion of CO2 into (PSiP)palladium allyl σ-bond
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| 008 | 210128e20150501xx s 000 0 eng | ||
| 024 | 7 | 0 | |a 10.1007/s00894-015-2678-1 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-015-2678-1 | ||
| 245 | 0 | 2 | |a A computational study on the insertion of CO2 into (PSiP)palladium allyl σ-bond |h [Elektronische Daten] |c [Qin Wang, Cai-Hong Guo, Ying Ren, Hai-Shun Wu] |
| 520 | 3 | |a The insertion of CO2 into the (PSiP)palladium-allyl bond has been investigated using DFT. Three possible modes of CO2 insertion into (PSiP)Pd-allyl bond have been calculated, that is, direct 1.2-insertion mode, metallo-ene mode, and SE2 mode. The metallo-ene mode is the most favorable via the six-membered ring transition state. The results of calculations are consistent with the regioselectivity observed experimentally. The steric and electronic effects of different phosphine substituents have been evaluated by ONIOM and energy decomposition analysis (EDA) methods. For the phosphine substituents P(i-Pr)2 and PPh2, the contribution of electronic effect is greater than that of steric effect for the CO2 insertion into (PSiP)Pd-allyl bond; while for the phosphine substituent PMe2, the contribution of steric effect is slightly greater than that of electronic effect. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Carbon dioxide |2 nationallicence | |
| 690 | 7 | |a DFT |2 nationallicence | |
| 690 | 7 | |a ONIOM |2 nationallicence | |
| 690 | 7 | |a Palladium |2 nationallicence | |
| 690 | 7 | |a Regioselectivity |2 nationallicence | |
| 700 | 1 | |a Wang |D Qin |u School of Chemistry and Materials Science, Shanxi Normal University, 041004, Linfen, People's Republic of China |4 aut | |
| 700 | 1 | |a Guo |D Cai-Hong |u School of Chemistry and Materials Science, Shanxi Normal University, 041004, Linfen, People's Republic of China |4 aut | |
| 700 | 1 | |a Ren |D Ying |u School of Chemistry and Materials Science, Shanxi Normal University, 041004, Linfen, People's Republic of China |4 aut | |
| 700 | 1 | |a Wu |D Hai-Shun |u School of Chemistry and Materials Science, Shanxi Normal University, 041004, Linfen, People's Republic of China |4 aut | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/5(2015-05-01), 1-7 |x 1610-2940 |q 21:5<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-015-2678-1 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00894-015-2678-1 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Wang |D Qin |u School of Chemistry and Materials Science, Shanxi Normal University, 041004, Linfen, People's Republic of China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Guo |D Cai-Hong |u School of Chemistry and Materials Science, Shanxi Normal University, 041004, Linfen, People's Republic of China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Ren |D Ying |u School of Chemistry and Materials Science, Shanxi Normal University, 041004, Linfen, People's Republic of China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Wu |D Hai-Shun |u School of Chemistry and Materials Science, Shanxi Normal University, 041004, Linfen, People's Republic of China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/5(2015-05-01), 1-7 |x 1610-2940 |q 21:5<1 |1 2015 |2 21 |o 894 | ||