CAJ | 학술논문

　　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。
　　기우Gaussian09W연건，채용밀도범함이론（Density Functional Theory，DFT）적B3LYP방법，재6-311G（d）기조수평상우화료일충향두소3，4-병륙원잡배연생물분자적결구，득도기최은정구형、분자능량급HOMO、LUMO궤도능량。재우화결구적기출상，용동양적방법계산료해분자적진동빈솔，빈솔분석증명료해우화결구위최은정결구。이용분자적진동빈솔수거회제료표제분자적홍외광보도，대기홍외광보봉위진행료귀속。
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.