O(~3P)与CH_2CHF反应的理论研究

Theoretical Study on Reaction between O(~3P) and CH_2CHF

用量子化学密度泛函理论(DFT)方法,对O(3P)与CH2CHF的反应进行了理论研究.在UB3LYP/6-311++G(d,p),UB3LYP/6-31++G(3df,3pd)计算水平上,优化了反应物、产物、中间体和过渡态的几何构型,并在UQC ISD(T)/6-311++G(2df,2pd)水平上计算了单点能量.为了确证过渡态的真实性,在UB3LYP/6-311++G(d,p)水平上进行了内禀反应坐标(IRC)计算和频率分析,并确定了反应机理,研究结果表明,反应主要产物为CH2CFO和H.

By means of the density functional theory （DFT） method, the reaction between O（ ^3P） and CH2=CHF has been studied. The geometries for the reactants, products, intermediates and transition states have been completely optimized at B3LYP/6-311 ＋ ＋ G（d, p） , B3LYP/6-311 ＋ ＋ G（3df,3pd） computational levels. The single point energy has also been calculated at UQCISD（ T）/6- 311 ＋ ＋ G（2df,2pd） level. All the transition states have been verified by the vibrational analyses and the internal reaction coordinate （IRC） calculations. The mechanism of the reaction has been confirmed. The result shows the main products of the reaction O（^3P） ＋ CH2 =CHF are CH2CFO and H.