15种苯并咪唑类药物的密度泛函理论和含时密度泛函理论研究

Density functional theory and time-dependent density functional theory study on 15 benzimidazoles

通过采用密度泛函理论(DFT)和含时密度泛函理论(TDDFT)计算15种苯并咪唑类药物分子的量子化学性质。在DFT、TDDFT及B3LYP/6-31+G*组合条件下优化几何结构,确定其药物分子的最高占有轨道、最低未占据轨道、电子亲和性、电子亲电性和电负性等,探究各种因素对分子得失电子能力的影响,从而为今后苯并咪唑类药物结构性能和活性实验提供一定的理论依据。

In this study,the density functional theory(DFT)and time-dependent density functional theory(TDDFT)was adopted to deal with quantum chemical properties of 15 benzimidazoles medicine molecule.The geometric structure was optimized by using DFT and TDDFT under the combination condition of B3LYP/6-31+G*.The highest occupied orbital,lowest unoccupied orbital,electron affinity,electron electrophilicity and electronegativity of medicine molecule were determined.The effects of various factors on the molecular gain and loss of electrons were discussed,which provided a theoretical basis for future experiments on the structural properties and activity of benzimidazoles.