原子与分子物理学报2012，Vol.29Issue(5)：753-764,12.DOI:10.3969/j.issn.1000-0364.2012.05.001
CF2自由基与HNCO反应机理的量子化学研究
Theoretical study of the reaction mechanism for CF2 radical with HNCO
摘要
Abstract
The reaction mechanism of CF2 radical with HNCO has been investigated by a B3LYP method of density functional theory, while the geometries and harmonic vibration frequencies of reactants, intermediates, transition states and products have been calculated at the B3LYP/6-311 ++G** level. To obtain more precise energy result, stationary point energies were calculated at a CCSD (T)/6-311 + + G" //B3LYP/6-311 + +G" level. In temperature range of 100 to 2300 K, the statistical thermodynamics and Eyring transition state theory with Winger correction are used to study the thermodynamic and kinetic characters of the channel with low energy barrier at 1. 0 Atm. The reaction CF2+ HNCO→lIMl — 1TS1—1IM2— 1TS2--1IM3—CF2NH + CO(P1) was the main pathway with larger equilibrium constant and higher rate constant, CF2NH and CO was the main products.关键词
CF2自由基/HNCO/反应机理/活化能/过渡态Key words
CF2 radical, isocyanic acid, reaction mechanism, activation energy, transition state分类
化学化工引用本文复制引用
侯丽杰,孔超,韩彦霞,陈东平,高立国..CF2自由基与HNCO反应机理的量子化学研究[J].原子与分子物理学报,2012,29(5):753-764,12.基金项目
陇东学院青年科技创新基金(XYZK0717) （XYZK0717）
