摘要
采用B3LYP/6-311G(d,p)法,分析米力农分子的酮式与烯醇式构型的构象。再采用相同方法,在气相和水相中计算并考察烯醇式与酮式结构互变时,质子迁移的两种可能途径:(a)分子内质子迁移,(b)水助质子迁移。结果表明,后者所需的活化能较小,氢键在降低反应活化能方面起重要作用,PCM溶剂化对分子几何结构参数和反应活化能的影响较小。
The processes of proton transfer between the keto tautomer and the enol tautomer of milrinone have been investigated by density functional theory at B3LYP/6-311G(d,p) level in the gas and aqueous phases.The two possible pathways:(a) intramolecular proton transfer and(b) water-assisted intermolecular transfer have been calculated and investigated.The calculated results show that the process(b) has lower activation energies.It is likely that the hydrogen bonds formed in the complexes play an important role in...
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2009年第3期275-278,共4页
Computers and Applied Chemistry
基金
国家自然科学基金资助项目(20673075).
关键词
米力农
互变异构
密度泛函理论
自洽反应场
活化能
milrinone
tautomerism
density functional theory
self-consistent reaction field
activation energy
