【摘要】 黄酮类化合物是一类在自然界广泛分布的酚类组分,具有多种生理与药理活性.黄酮类化合物结构和功能的多样性,是当今新药创制的研究热点.采用量子化学半经验方法AM1对5种黄酮类化合物的荧光光谱进行了理论研究.在B3LYP/6-31G水平下优化了5种化合物的几何构型,在振动分析中,均未出现虚频率.在此基础上,采用单激发组态相互作用方法计算荧光光谱,计算结果与实验值基本吻合,为黄酮类化合物的开发与应用提供参考.更多还原

【Abstract】 Flavonoids are the most ubiquitous phenolic compounds in nature.They have diverse physiological and pharmacological activities.Because of the structural and functional diversity of flavonoids,they have become one of the study focuses of new drug development.This theoretical study on five flavonoid compounds is given by semi-empirical method in this paper.Their geometric configurations have been optimized by semi-empirical method AM1.Five kinds of flavonol derivatives have been optimized at the B3LYP/6-31G level.For all optimal configurations,there is no imaginary frequency in vibrational analyses.On this basis,the electronic spectra have been calculated by CIS method.All calculated results are basically consistent with experimental values,which provides theoretical suggestions to the development and application of flavonoids.更多还原