三种六元杂环化合物的吸收光谱的密度泛函理论计算  

DFT Study on Absorption Spectra of the Three Heteroaromatic Compounds

作　　者：迟绍明[1] 

机构地区：[1]云南师范大学化学化工学院,云南昆明650092

出　　处：《云南师范大学学报（自然科学版）》2005年第6期39-42,共4页Journal of Yunnan Normal University:Natural Sciences Edition

基　　金：国家自然科学基金项目(29763002);云南省自然科学基金项目(2002B0032M)

摘　　要：利用Gaussian98密度泛函理论(DFT)计算程序B3LYP方法,在6-31G(d,p)水平上对三种六元杂环化合物,进行几何构型优化及其振动分析。在此基础上,用单激发组态相互作用(CIS)方法计算了分子轨道组合系数和三种物质的吸收光谱。计算结果表明:三种化合物分子内部HOMO到LU-MO电子跃迁,哒嗪的电子是由杂原子N向C原子转移,而吡嗪和嘧啶电子转移方向刚好相反;计算所得光谱数据与实验结果吻合较好。Geometric configuration of three heteroaromatic compounds with six-membered ring are optimized by B3LYP/6-31G（d, p） method of DFT and have not imaginary frequencies in vibrational analyses. On the basis, the molecular orbital coefficients and absorption spectra of these three compounds have been calculated by CIS method. The results show that the transition between HOMO and LUMO in the three compounds is the electronic transformation from hetero-atoms N to C in pyridazine while from C to N in pyrazine and pyrimidine. All calculated data of absorption spectra are basically consistent with experimental values.

关 键 词：密度泛函理论 六元杂环 吸收光谱 CIS方法 

分 类 号：O64[理学—物理化学]