The ligand effect on the selective C-H versus C-C bond activation of propane by NiBr+: a theoretical study
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| 024 | 7 | 0 | |a 10.1007/s00214-015-1628-4 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00214-015-1628-4 | ||
| 245 | 0 | 4 | |a The ligand effect on the selective C-H versus C-C bond activation of propane by NiBr+: a theoretical study |h [Elektronische Daten] |c [Lianming Zhao, Qiuyue Ding, Wenbin Xu, Pengpeng Sang, Xiaoli He, Zemin Shi, Yuhua Chi, Xiaoqing Lu, Wenyue Guo] |
| 520 | 3 | |a Density functional theory has been employed to investigate the ligand effect in the reaction of ligated NiBr+ with propane. Both initial C-H and C-C bond activation mechanisms for losses of HBr, H2, and CH4 are analyzed in terms of the topology of the potential energy surface. Losses of HBr and H2 involve three C-H activation mechanisms, that is, α,β-H, α,γ-H, and β,α-H abstractions, where the last β,α-H abstraction is the most favorable mechanism. Loss of CH4 involves initial C-C activation, but it is prevented by the high-energy barrier. When propane reacts with the open-shell ligated NiBr+, the ligand of Br in the initial C-H activation could direct abstract a H atom from propane substrate via a four-center transition state, without forming multi-σ-type bonding of Ni+, whereas the metal center in the initial C-C activation needs to experience an unfavorable three σ-type bonding (with Br, CH3, and CH2CH3), which explains why HBr and H2 are formed in the reaction of BrNi+/C3H8 and CH4 not. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Density functional theory |2 nationallicence | |
| 690 | 7 | |a Ligand effect |2 nationallicence | |
| 690 | 7 | |a Potential energy surface |2 nationallicence | |
| 700 | 1 | |a Zhao |D Lianming |u College of Science, China University of Petroleum, 266580, Qingdao, Shandong, People's Republic of China |4 aut | |
| 700 | 1 | |a Ding |D Qiuyue |u College of Science, China University of Petroleum, 266580, Qingdao, Shandong, People's Republic of China |4 aut | |
| 700 | 1 | |a Xu |D Wenbin |u College of Science, China University of Petroleum, 266580, Qingdao, Shandong, People's Republic of China |4 aut | |
| 700 | 1 | |a Sang |D Pengpeng |u College of Science, China University of Petroleum, 266580, Qingdao, Shandong, People's Republic of China |4 aut | |
| 700 | 1 | |a He |D Xiaoli |u College of Science, China University of Petroleum, 266580, Qingdao, Shandong, People's Republic of China |4 aut | |
| 700 | 1 | |a Shi |D Zemin |u College of Science, China University of Petroleum, 266580, Qingdao, Shandong, People's Republic of China |4 aut | |
| 700 | 1 | |a Chi |D Yuhua |u College of Science, China University of Petroleum, 266580, Qingdao, Shandong, People's Republic of China |4 aut | |
| 700 | 1 | |a Lu |D Xiaoqing |u College of Science, China University of Petroleum, 266580, Qingdao, Shandong, People's Republic of China |4 aut | |
| 700 | 1 | |a Guo |D Wenyue |u College of Science, China University of Petroleum, 266580, Qingdao, Shandong, People's Republic of China |4 aut | |
| 773 | 0 | |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/3(2015-03-01), 1-13 |x 1432-881X |q 134:3<1 |1 2015 |2 134 |o 214 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00214-015-1628-4 |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/s00214-015-1628-4 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Zhao |D Lianming |u College of Science, China University of Petroleum, 266580, Qingdao, Shandong, People's Republic of China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Ding |D Qiuyue |u College of Science, China University of Petroleum, 266580, Qingdao, Shandong, People's Republic of China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Xu |D Wenbin |u College of Science, China University of Petroleum, 266580, Qingdao, Shandong, People's Republic of China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Sang |D Pengpeng |u College of Science, China University of Petroleum, 266580, Qingdao, Shandong, People's Republic of China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a He |D Xiaoli |u College of Science, China University of Petroleum, 266580, Qingdao, Shandong, People's Republic of China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Shi |D Zemin |u College of Science, China University of Petroleum, 266580, Qingdao, Shandong, People's Republic of China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Chi |D Yuhua |u College of Science, China University of Petroleum, 266580, Qingdao, Shandong, People's Republic of China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Lu |D Xiaoqing |u College of Science, China University of Petroleum, 266580, Qingdao, Shandong, People's Republic of China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Guo |D Wenyue |u College of Science, China University of Petroleum, 266580, Qingdao, Shandong, People's Republic of China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/3(2015-03-01), 1-13 |x 1432-881X |q 134:3<1 |1 2015 |2 134 |o 214 | ||