摘要
含芴结构的化合物被广泛用于有机光电领域。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,对两种芴类化合物的光电性能进行了模拟计算。这两种化合物在化学结构上的区别在于芴单元是否含有氧杂环丁烷基团。结果表明:氧杂环丁烷基团可以促使芴类衍生物分子偶极矩增大,从而增加其在极性溶剂中的溶解性;但氧杂环丁烷基团对芴类分子的能级、吸收光谱等光电性能几乎没有影响。
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,the photoelectric properties of two fluorene compounds were simulated and calculated in this paper.The difference in the chemical structure of the two compounds was whether the fluorene unit contains an oxetanyl group.The results showed that the oxetanyl group could increase the dipole moment of the fluorene derivatives,thereby increasing their solubility in polar solvents,but the oxetane group had almost no impact on the optoelectronic performances such as the energy level and absorption spectrum of the fluorene molecule.
作者
翁闻升
曹家庆
肖慧萍
Weng Wensheng;Cao Jiaqing;Xiao Huiping(School of Materials and Engineering,Nanchang Hangkong University,Nanchang Jiangxi,330063;Office of Educational Administration,Nanchang Hangkong University,Nanchang Jiangxi 330063)
出处
《江西化工》
2021年第6期1-4,共4页
Jiangxi Chemical Industry
基金
获国家自然科学基金(项目编号:51862025)
江西省自然科学基金(项目编号:20192BAB206012)
江西省教改课题(项目编号:JXJG-19-8-1)
南昌航空大学教改课题(项目编号:JY2064)
南昌航空大学材料科学与工程学院一流课程建设经费资助。
关键词
芴类化合物
高斯软件
光电性能
Fluorene compounds
Gaussian software
Optoelectronic performances
