原子与分子物理学报2013，Vol.30Issue(3)：365-370,6.DOI:10.3969/j.issn.1000-0364.2013.03.005
2-甲基-1,3-顺丁二烯在Ni(Ⅰ)催化下与苯甲醛反应机理的研究
Theoretical investigation on the reaction mechanism of 2-methyl-1, 3-cis-butadiene with benzaldehyde catalyzed by Ni(I)
摘要
Abstract
The reaction mechanism of 2-methyl-1,3-cis-butadiene with benzaldehyde catalyzed by Ni(I) was studied using the density functional theory at B3LY P/6-31+G* level.The geometric configurations of reactants,intermediates,transition states and products were optimized.Nature bond orbital (NBO) and atoms in molecules (AIM) theories were used to discuss the bond nature and orbital interactions at the same levels.Two possible reaction pathways,IA and IB,were investigated and their activation energies of the limiting steps are 64.20 and 51.63 kJ · mol-1,respectively.The reaction is the rate determining step.From the above results,it can be seen that throughout the course of the reaction the IA and IB channels occur at the same time,but the IB channel has lower activation energy.So IB channel is the main reaction channel in the whole reaction.These points are in agreement with the experimental results.关键词
2-甲基-1,3-顺丁二烯/过渡态/苯甲醛/反应机理Key words
2-methyl-1/3-cis-butadiene/ transition state/ benzaldehyde/ reaction mechanism分类
数理科学引用本文复制引用
尤勇,邹良明,岳文喜,李来才..2-甲基-1,3-顺丁二烯在Ni(Ⅰ)催化下与苯甲醛反应机理的研究[J].原子与分子物理学报,2013,30(3):365-370,6.基金项目
四川省高校重点实验室开放课题(KFKT201204) （KFKT201204）
