原子与分子物理学报2011，Vol.28Issue(5)：823-829,7.DOI:10.3969/j.issn.1000-0364.2011.05.008
二氯卡宾与异氰酸反应机理的量子化学研究
Theoretical study of the reaction mechanism for the carbon dichlorine radical with isocyanic acid
摘要
Abstract
The reaction mechanism of singlet and triplet CC12 with HNCO has been investigated by B3LYP method of density function theory. The geometries and harmonic of reactants, intermediates, transition states and products have been calculated at the B3LYP/6-311 ++G" level. Intermediates and transition states were confirmed by the results of vibration analysis and the IRC calculation. The energies of stationary point were calculated at G3 level. The results indicate that the reaction of singlet CCU with HNCO have O-atom abstraction channel* insert N-H channel, NH abstraction channel, and triplet CC12 with HNCO has H-atom abstraction channel, among which singlet reaction HNCO+CCl2→IM3 →TS2→P2 (QCljONH) was the main pathway with the lowest activation energy.关键词
二氯卡宾/异氰酸/反应机理/活化能/过渡态Key words
carbon dichlorine radical, isocyanic acid, reaction mechanism, activation energy, transition state分类
化学化工引用本文复制引用
孔超,韩彦霞,陈东平,高立国,耿志远..二氯卡宾与异氰酸反应机理的量子化学研究[J].原子与分子物理学报,2011,28(5):823-829,7.基金项目
陇东学院青年科技创新基金资助项目(XYZK0716) （XYZK0716）
