芦竹碱分子的密度泛函理论研究

摘要

The gramine molecule is optimized by using the density functional theory at the B3LYP/6-311+G( d, p) level. The geometric parameters such as molecular bond lengths, bond angles, and dihedral angles, are calcu-lated. The analysis of frontier molecular orbital ( FMO) and NBO charge is carried out. The effects of the FMO and charge populations on reactivity are revealed respectively.%用密度泛函理论,在B3LYP/6-311+G( d, p)水平上优化了芦竹碱分子的结构,给出了分子的键长、键角、二面角等参数,并对其进行了前线轨道分析和自然电荷分析,揭示了前线轨道、电荷分布与反应活性之间的关系。