西北师范大学学报（自然科学版）2016，Vol.52Issue(2)：68-74,7.DOI:10.16783/j.cnki.nwnuz.2016.02.014
Zr（F3）与2-丁炔分子自旋禁阻反应C-C，C-H键活化机理的理论研究
T heoretical study of mechanism for C -C, C- H bond activation in spin-forbidden reaction betw een Zr and 2-butyne
摘要
Abstract
The mechanism of the spin‐forbidden reaction Zr (3 F) and 2‐butyne on singlet and triplet potential energy surface(PESs) has been investigated by DFT of B3LYP .Crossing points between the different potential energy surfaces and the possible spin inversion process are discussed by spin‐orbit coupling (SOC) calculations . The reacting system starts in the triplet ground state , the changes of the spin state probably occur the activation of C—C , lead to a significant decrease in the barrier height of transition state 3 T4g from -3.58 to -10.60 kJ·mol-1 . The values of the SOC constants at minimum energy crossing point (MECP4) are 146.10 cm -1 between singlet and triplet PESs . The effective intersystem crossing (ISC) between different triplet and singlet PESs can occur and obviously reduce energy barriers .关键词
密度泛函理论(DFT)/最低能量交叉点(MECP)/自旋-轨道耦合(SOC)/系间窜越(ISC)Key words
density functional theory (DFT )/minimum energy crossing point (MECP )/spin-orbit coupling(SOC)/intersystem crossing(ISC)分类
化学化工引用本文复制引用
王永成,马盼盼,王文雪..Zr（F3）与2-丁炔分子自旋禁阻反应C-C，C-H键活化机理的理论研究[J].西北师范大学学报（自然科学版）,2016,52(2):68-74,7.基金项目
国家自然科学基金资助项目 （）
