密度泛函理论研究总姜黄素的结构和性质

Studies on Structures and Properties of Curcumin Analogues by Density Functional Theory Method

采用量子化学软件Gaussian03在B3LYP/6-31+G(d)水平下使用密度泛函理论方法优化3种姜黄素的分子结构并计算频率。根据前沿分子轨道理论及原子净电荷等量化参数,分析了化合物的结构与活性关系。

The structures of Curcumin analogues were optimized and frequency calculated with Density Functional methods（b3lyp） at 6-31＋G（d） base set by quantum chemistry calculation software of Gaussian 03.The relationships between the properites and the molecular structure of Curcuimin analogues are analyzed and deduced with the frontier molecular orbital theory and quantum chemical parameters such as atomic net charge,and so on.