【摘要】 QCISD(T)/6-311++G(d,p)//B3LYP/6-31G(d,p)双理论方法研究了Cl原子与CH3COCH3的抽提反应过程。该反应包括两个反应通道:即Cl原子从CH3COCH3上直接抽氢(R1)和抽取CH3基团(R2)。在B3LYP/6-31G(d,p)水平上优化了反应物、产物、过渡态的几何构型,并作了最小能量路径分析,计算了反应的焓值和反应势垒,结果表明R1势垒比R2势垒低109.48 kJ/mol,说明反应R1是主反应通道。更多还原

【Abstract】 Abstraction reaction between Cl atom and CH3COCH3 was explored by using QCISD(T)/6-311+ +G(d,p)//B3LYP/6-31G(d,p) method.The reaction took place through two channels,Cl atom Abstracts directly hydrogen(R1) and methyl group(R2) from CH3COCH3.The optimized geometries of reactions,products and transition states were calculated at the B3LYP/ 6-31G(d,p) level.The MEP was calculated at the same level.The reaction enthalpy and the potential barrier were calculated.The results indicated that the potential barrier of R1 was about 109.48 kJ/mol lower than that of R2 and R1,and was the main reaction channel.更多还原