摘要
采用B3LYP/6-311G方法,对氨力农分子的烯醇式构型作构象分析。再采用相同方法计算并考察烯醇式与酮式结构互变时质子迁移的2种可能途径:(a)分子内质子迁移,(b)水助质子迁移。结果表明,b所需的活化能较小,氢键在降低反应活化能方面起着重要作用。
The processes of proton transfer between the keto tautomer and the enol tautomer of amrinone were investigated by density functional theory at B3LYP/6-311 G^＊ ＊ level. The two possible reaction pathways：（a） intramolecular proton transfer; （b） water-assisted intermolecular transfer were investigated. The calculated results showed that the processes （b） has lower activation energies. It is likely that the hydrogen bonds formed in the complexes play an important role in proton transfer process in the later reaction pathway.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2007年第8期1047-1049,共3页
Computers and Applied Chemistry
基金
国家自然科学基金(20673075)
江苏高校国家级有机化学重点学科培育点资助项目
关键词
氨力农
互变异构
密度泛函理论
活化能
amrinone, tautomerism, density functional theory, activation energy
