昭通学院学报
昭通學院學報
소통학원학보
Journal of ZhaoTong University
2015年
5期
29-32
,共4页
吡唑衍生物%异构化%反应机理%DFT
吡唑衍生物%異構化%反應機理%DFT
필서연생물%이구화%반응궤리%DFT
Pyrazole derivative%Isomerization%Reaction mechanism%DFT
采用B3LYP／6‐311G倡倡密度泛函（DFT ）方法研究吡唑衍生物异构化反应机理。优化得到各驻点的几何构型，并通过振动分析和内禀反应坐标（IRC ）对反应过渡态进行了确认，解析了反应路径，该反应机理为吡唑环上的 H9原子从N2原子迁移到N1原子上，形成过渡态 ts和产物p 。此外，在同一水平上研究了当R1和R2分别被不同烷基或苯基取代的反应情况，找出这类反应随取代基不同的变化规律。
採用B3LYP／6‐311G倡倡密度汎函（DFT ）方法研究吡唑衍生物異構化反應機理。優化得到各駐點的幾何構型，併通過振動分析和內稟反應坐標（IRC ）對反應過渡態進行瞭確認，解析瞭反應路徑，該反應機理為吡唑環上的 H9原子從N2原子遷移到N1原子上，形成過渡態 ts和產物p 。此外，在同一水平上研究瞭噹R1和R2分彆被不同烷基或苯基取代的反應情況，找齣這類反應隨取代基不同的變化規律。
채용B3LYP／6‐311G창창밀도범함（DFT ）방법연구필서연생물이구화반응궤리。우화득도각주점적궤하구형，병통과진동분석화내품반응좌표（IRC ）대반응과도태진행료학인，해석료반응로경，해반응궤리위필서배상적 H9원자종N2원자천이도N1원자상，형성과도태 ts화산물p 。차외，재동일수평상연구료당R1화R2분별피불동완기혹분기취대적반응정황，조출저류반응수취대기불동적변화규률。
The isomerization reaction mechanism of pyrazole derivatives have been studied by the density functional theory B3LYP method at 6‐311G* * basis set level .The geometries of the stationary points were optimized and the transi‐tion states were confirmed by intrinsic reaction coordinates (IRC) and characterized by the vibrational frequency .The re‐action mechanism is atom H9 of pyrazole hydrogen from atom N2 transfers to atom N1 ,forming transition state ts and product p .In addition ,the R1 and R2 of the reactants are substituted by different alkyl group or phenyl group through the same method are investigated and the influence of different substituent groups for the isomerization reaction law are sum‐marized .
