硒化二氢杨梅素的密度泛函理论计算

Density Generalized Function Theory Calculations of Selenated Dihydromyricetin

运用密度泛函理论(DFT)量子化学方法,计算得到了二氢杨梅素及其21种硒化物的电子结构性质。结果表明,取代基团的引入使二氢杨梅素的键长发生明显改变,总能量发生降低,极性升高;与Se原子相连的C原子上负电荷增加;内部的电子越容易发生跃迁,从而反应的概率也就越大;通过红外光谱的分析,可以发现其特征峰特点较好地与官能团吻合起来。量子化学结果为硒化二氢杨梅素的实验研究提供了重要的理论信息。

In this paper,the electronic structure properties of dihydromyricetin and its 21 selenides were calculated by using density functional theory(DFT) quantum chemical method.The results show that the bond length of dihydromyricetin is significantly changed by the introduction of substitution groups,the total energy is decreased and the polarity is increased;the negative charge on the C atom attached to the Se atom is increased;the easier the internal electrons are to leap,and thus the probability of reaction is increased;the characteristic peak features can be found to coincide well with the functional groups by the analysis of infrared spectra.The quantum chemical results provide important theoretical information for the experimental study of selenated dihydromyricetin.