%0 Journal Article %T CH3CHF2与VO2+的反应机理<br>Reaction Mechanism between CH3CHF2 and Singlet VO2+: A DFT Insight %A 陈新 %A 徐光年 %J 原子与分子物理学报 %D 2017 %X 采用密度泛函方法在B3LYP/ 6-311G (2d, p)水平上研究了CH3CHF2与VO2+反应生成CH2=CF2 (H2消除反应), CH2=CHF(HF消除反应)和CH3CFO的机理。计算结果表明以上三种反应中，H2消除反应最容易发生。计算结果证明了相邻碳原子上的氢原子有利于C-F键的断裂。<br>Formation mechanisms of CH2=CF2 (H2 elimination reaction), CH2=CHF (HF elimination reaction) and CH3CFO between singlet VO2+ and CH3CHF2 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 channels. 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. %K 单线态VO2+ CH3CHF2 H2消除反应 HF消除反应< %K br> %K Singlet VO2+ CH3CHF2 H2 elimination reaction HF Elimination Reaction %U http://jamp.ijournals.cn/jamp/ch/reader/view_abstract.aspx?file_no=16109&flag=1