摘 要：芴结构的化合物广泛被用于有机光电领域。光电性质的理论模拟计算对设计合成性能卓越的有机光电材料具有一定指导作用。根据密度泛函理论，采用高斯软件针对芴类衍生化合物的偶极矩、HOMO 与 LUMO 的具体分布情况及吸收光谱等光电性能进行了模拟计算，研究了氧杂环丁烷基团、砜基和胺基的引入对芴类衍生物光电性能的影响。结果表明：氧杂环丁烷基团对芴类分子的光电性能几乎没有影响；砜基和胺基的引入能分别降低芴类衍生物的 LUMO 能级与 HOMO 能级；含砜基和胺基的芴类衍生物偶极矩较大，极性溶剂可作为其良溶剂。
关键词：芴类衍生化合物；高斯软件；光电性能；氧杂环丁烷基团；砜基；胺基
DOI:10.19850/j.cnki.2096-4706.2021.15.039
基金项目：国家自然科学基金（51862025）； 江西省自然科学基金（20192BAB206012）；江 西省教改课题（JXJG-19-8-1）；南昌航空大 学教改课题（JY2064）；南昌航空大学材料科学 与工程学院一流课程建设课题
中图分类号：TP391.9；O626 文献标识码：A 文章编号：2096-4706（2021）15-0145-04
Density Functional Theory Simulation Calculation of Optoelectronic Performances of Fluorene Derivatives
WENG Wensheng1 , XIAO Huiping1 , CAO Jiaqing2
(1.School of Materials Science and Engineering, Nanchang Hangkong University, Nanchang 330063, China; 2.Office of Educational Administration, Nanchang Hangkong University, Nanchang 330063, China)
Abstract: Compounds with fluorene structure are widely used in the field of organic optoelectronics. Theoretical simulation calculation of photoelectric properties has a certain guiding role in the design and synthesis of organic photoelectric materials with excellent performance. Based on the density functional theory, Gaussian software is used to simulate the optoelectronic properties of fluorene derivative compounds, such as the dipole moments, the specific distribution of HOMOs and LUMOs, and the absorption spectrum, exploring influence of sulfone group, oxetane group and amine group on the photoelectric properties of fluorene derivatives. The results show that the oxetane side chain group has almost no effect on the optoelectronic performances of fluorene molecules; the introduction of sulfone group and amine group can effectively reduce the LUMO energy level and the HOMO energy level of fluorene derivatives, respectively; fluorene-based materials containing sulfone group and amin units have large dipole moments and polar solvents can be used as their good solvents.
Keywords: fluorene derivatives; Gaussian software; optoelectronic performances; oxetane group; sulfone group; amine group
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作者简介：翁闻升（1996—），男，汉族，江西南昌人，硕士研究生在读，主要研究方向：计算机在材料中的应用；肖慧萍 （1977—），女，汉族，副教授，硕士生导师，博士，主要研究方向： 计算机在材料中的应用。