黄酮分子母体结构的密度泛函研究

Density Functional Study on Flavonoid Matrix

采用密度泛函M06-2X方法,在6-31G(d)基组水平上对黄酮分子母体结构进行了理论计算。对黄酮分子母体结构进行全优化计算,获得了母体结构的稳定构型;在分子结构优化的基础上进行频率分析,获得了振动频率数据和红外吸收光谱;采用规范不变原子轨道NMR=giao方法计算化学位移值,获得了黄酮分子母体结构的核磁共振谱数据;通过分子轨道的理论计算,获得了前线轨道的有关特征。本文研究结果对黄酮分子的实验研究开展具有一定的理论参考价值。

Flawmoid matrix was studied al the 6-31G （d） level with MO6-2X density t＇unctional. The molecularstructure was optimized in vibration analysis, and the stable structure was obtained. Basing on the stable structure, thevii）ration frequencies and the infl＇ared absorption spectrum were achieved. The nuelear magnetic resonance was obtained byan inlpleme,ltation ofthe gauge independent atomic orbital （giao） method, and the highest occupied orbital and lowestunoccupied molecular orbital were obtained through the theoretical calculation on the molecular orbital. The work canprovide a guidance to implement the experiment on flawme.