原子与分子物理学报2017，Vol.34Issue(5)：804-810,7.DOI:10.3969/j.issn.1000-0364.2017.05.002
CH3CHF2与VO2+的反应机理
Reaction mechanism between CH3CHF2 and singlet VO2+: A DFT insight
摘要
Abstract
Formation mechanisms of CH2 =CF2(H2 elimination reaction), CH2 =CHF (HF elimination reac-tion) and CH3 CFO between singlet VO2+and CH3 CHF2 were investigated by using density functional theory (DFT) methods at B3LYP/ 6-311G (2d, p) level. Calculation results indicate that formation of CH2 =CHF ( HF elimination reaction) is the most preferred reaction route among the above-mentioned three reaction chan-nels. Calculation results confirm that the interaction of a H atom on an adjacent carbon can lower the activation barrier for the cleavage of the C-F bond.关键词
单线态VO2+/CH3CHF2/H2消除反应/HF消除反应Key words
Singlet VO2+/CH3 CHF2/H2 elimination reaction/HF Elimination Reaction分类
化学化工引用本文复制引用
陈新,徐光年..CH3CHF2与VO2+的反应机理[J].原子与分子物理学报,2017,34(5):804-810,7.基金项目
安徽省自然科学基金(1308085ME57) （1308085ME57）
华中科技大学材料成形与模具技术国家重点实验室开放基金(P2014-17) （P2014-17）
