黄酮类化合物的密度泛函理论研究

Investigation of flavonoide compounds with density functional theory

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.