| Cl原子与CH_3COCH_3抽提反应机理的密度泛函理论研究 |
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| 引用本文： | 马咏梅,焦华,曹会兰,张秀芹.Cl原子与CH_3COCH_3抽提反应机理的密度泛函理论研究[J].广州化工,2010,38(4):71-73. |
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| 作者姓名： | 马咏梅 焦华 曹会兰 张秀芹 |
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| 作者单位： | 渭南师范学院化学化工系,陕西,渭南,714000 |
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| 基金项目： | 渭南师范学院研究生科研，校级科研 |
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| 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。
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| 关 键 词： | 抽提反应 B3LYP 最小能量路径（MEP） |
DFT Study on the Abstraction Reaction between Cl Atom and CH3 COCH3 |
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| MA Yong-mei,JIAO Hua,CAO Hui-lan,ZHANG Xiu-qin.DFT Study on the Abstraction Reaction between Cl Atom and CH3 COCH3[J].GuangZhou Chemical Industry and Technology,2010,38(4):71-73. |
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| Authors: | MA Yong-mei JIAO Hua CAO Hui-lan ZHANG Xiu-qin |
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| Affiliation: | MA Yong - mei, JIAO Hua, CAO Hui - lan, ZHANG Xiu - qin (Department of Chemistry and Chemical Engineering, Weinan Teachers University, Shaanxi Weinan 714000, China) |
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| Abstract: | 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. |
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| Keywords: | B3LYP |
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