一种香豆素并杂环衍生物分子结构及红外光谱的理论研究

Theoretical Research on Structure and Infrared Spectra of a Coumarin Heterocyclic Derivative

摘要:

基于 Gaussian09W软件,采用密度泛函理论(Density Functional Theory,DFT)的 B3LYP方法,在 6-311G(d)基组水平上优化了一种香豆素 3,4-并六元杂环衍生物分子的结构,得到其最稳定构型、分子能量及 HOMO、LUMO轨道能量。在优化结构的基础上,用同样的方法计算了该分子的振动频率,频率分析证明了该优化结构为最稳定结构。利用分子的振动频率数据绘制了标题分子的红外光谱图,对其红外光谱峰位进行了归属。

Abstract:

On the basis of the Gaussian09W program, the geometry configuration of a coumarin [3,4-c] six-mem. bered heterocyclic derivative was optimized by density functional theory(DFT) method at B3LYP/6-311G(d) level. The steady configuration, the molecular energy,the energy of the highest occupied molecular orbital(HO. MO), and the lowest unoccupied molecular orbital(LUMO) were got from the calculation results. On the basis of the optimized configuration, the IR vibrational spectra was obtained by the same method, and then, the spec. tra was assigned.