摘要
采用密度泛函理论(DFT)计算方法和单组态相关(CIS)方法对合成的一系列1-烷基-2-取代苯并咪唑类化合物(a^g)的基态和激发态进行优化,得到了前线分子轨道、电子亲和势、第一电离能、吸收光谱和发射光谱等参数,分析各类参数并与实验结果进行对比研究,理论结果与实验结果具有较高的一致性。同时,通过对材料分子和电子层面的理论研究揭示了材料结构和性能之间的关系,为今后有机光电材料的设计和发展提供了一定的理论指导。
The theoretical calculations of several 1？aklyl？2？substituted benzimidazoles （ a-g ） were performed systematically on their spectroscopic properties, charge transfer properties and frontier orbital energy from the point of their molecular electronic structure, electron affinity, ionization energy and reorganization energy via density functional theory （ DFT ） and configuration interaction with single excitations（ CIS） . A good correlation between the theoretical data and the experimental ones was found and the results of the structure-property correlations could provide a theoretical guidance for the further design and development of excellent organic optical materials.
出处
《南京工业大学学报（自然科学版）》
CAS
北大核心
2016年第6期99-106,共8页
Journal of Nanjing Tech University(Natural Science Edition)
基金
江苏省自然科学基金青年基金(BK20150123)
