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(CN)2异构化反应的密度泛函理论研究
A Theoretical Study of Tautomeric Reaction of （CN）2 with Density Functional Theory
【摘要】 用量子化学密度泛函理论(DFT)方法,对(CN)2异构化反应进行了理论研究。在B3LYP/6-31G*,B3LYP/6-311++G**计算水平上,优化了反应势能面上各驻点(反应物、产物和过渡态)的几何构型,在B3LYP/6-311++G**水平上通过内禀反应坐标(IRC)计算和振动分析,对过渡态进行了确认。在QCISD(T)/6-311++G**水平上进行了单点能量计算,并确定了反应机理。
【Abstract】 By means of the density functional theory (DFT) methods, the writer of this paper studies the Tautomeric reaction (CN) 2. The geometry for the trans ition states, reactants and the products has been completely optimized at B3LYP/ 6-31G*, B33Y-/6-311++G**and c60-34computational levels. All the transti tion states has been verified by vibration analysis and the internal reaction co ordinate (IRC) calculations. The relative single-point energies were further ca lculated at the QCISD (T)/6-311 ++G**level. The mechanism of the reaction a re conformed.
- 【文献出处】 涪陵师范学院学报 ,Journal of Fuling Teachers College , 编辑部邮箱 ,2005年05期
- 【分类号】O621.13;
- 【下载频次】43