摘要
在混合密度泛函B3LYP理论下,用6-31G*基函数研究了几种典型黄酮类化合物分子的几何结构、电子结构和分子的静电势,讨论了电子结构和分子活性部位的关系.
The geometry, electronic structure and the molecular electrostatic potentials of Flavonoide Compounds were performed at the B3LYP density functional theory methods using 6-31G^* basis set. The electronic structure-active site relationship was also discussed on the basis of calculation results.
出处
《分子科学学报》
CAS
CSCD
2007年第5期354-357,共4页
Journal of Molecular Science
基金
辽宁省自然基金资助项目(2051223)
关键词
密度泛函理论
分子结构
黄酮类化合物
density functional theory
molecular structure
flavonoide compound