摘要
用密度泛函理论方法,在B3LYP/6-31G*水平上研究了3-羟基-5-甲基-异噁唑的异构化,优化了反应物、产物和过渡态的几何构型,采用MP2/6-31G*方法计算了单点能量,并用频率振动模式和内禀坐标(IRC)确证了过渡态的存在。
The isomers mechanism of the 3-hydroxyl-5-methlisoxazole have been studied by using the nonlogical density functional theory(DFT) method. The geometry optimization of the reactants, products, and transition states is Calculated at the B3LYP/6-31G* level. The reaction potential barriers are calculated more accurately at the MP2/6-31G* level. The stationary points on each one of the reaction channels are confirmed by the IRC tracing and image frequency.
出处
《重庆三峡学院学报》
2004年第3期123-124,128,共3页
Journal of Chongqing Three Gorges University
