三种5,7–二苯基–1,8–萘啶衍生物的理论光谱计算  

Theoretical Spectral Calculation of the Three Types of 5,7–Diphenyl–1,8–Naphthyridine Derivatives

作　　者：张福叶 徐涛 迟绍明[1] ZHANG Fu-ye;XU Tao;CHI Shao-ming(College of Chemistry and Chemical Engineering,Yunnan Normal University,Kunming 650500,China)

机构地区：[1]云南师范大学化学化工学院

出　　处：《云南师范大学学报（自然科学版）》2020年第1期57-61,共5页Journal of Yunnan Normal University:Natural Sciences Edition

基　　金：国家自然科学基金资助项目（21262049）;教育部“春晖计划”启动基金资助项目（Z2011125）

摘　　要：运用密度泛函理论在B3LYP/6–31G(d)基组下优化了3种5,7–二苯基–1,8–萘啶衍生物分子结构.优化结构后,采用含时密度泛函理论计算了它们在气相和液相中的电子吸收光谱.通过对前线分子轨道和能量的分析,表明3种化合物的最高占据轨道与最低空轨道的能量差均稍大于4.00 eV.通过液相和气相的最大吸收值与实验值的比较,发现在液相和气相中的计算值与实验值都接近.它们的最大吸收峰相近,都在330~340 nm左右,且最大吸收值归属于最高占据轨道向最低空轨道的电子跃迁.The molecular structure of three 5,7–diphenyl–1,8–naphthyridine derivatives was optimized by density functional theory(DFT)in the B3LYP/6–31G(d)basis group.After optimizing the structure,the electron absorption spectra in the gas phase and the liquid phase were calculated by time-dependent density functional theory(TD–DFT).By analyzing the orbital molecular orbital energy and energy,it is shown that the energy difference between the highest occupied orbital(HOMO)and the lowest empty orbit(LUMO)of the three compounds is slightly greater than 4.00 eV.By comparing the maximum absorption values of the liquid phase and the gas phase with the experimental values,it is found that the calculated values in the liquid phase and the gas phase are close to the experimental values.And their maximum absorption values are close to 330~340 nm,and the maximum absorption value belongs to the electronic transition of the highest occupied orbital to the lowest empty orbit.

关 键 词：1 8–萘啶衍生物 密度泛函理论 电子吸收光谱 

分 类 号：O641.1[理学—物理化学]