Cl原子与CH_3COCH_3抽提反应机理的密度泛函理论研究

DFT Study on the Abstraction Reaction between Cl Atom and CH_3COCH_3

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。

Abstraction reaction between C1 atom and CH3COCH3 was explored by using QCISD （T）/6 -311 ＋ ＋ G （d, p）//B3LYP/6 -31 G（ d, p） method. The reaction took place through two channels, CI atom abstracts directly hydro- gen （R1） and methyl group （R2） from CH3COCH3. The optimized geometries of reactions, products and transition states were calculated at the B3LYP/6 -31 G（ 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 RI was about 109.48 kJ/mol lower than that of R2 and R1, and was the main reaction channel.