平面结构的铂配合物激发态性质  

A Theoretical Study on the Excited State Properties of Planar Platinum Complexes

作　　者：杨宝珠[1] 黄双[2] 罗士平[1] YANG Baozhu;HUANG Shuang;LUO Shiping(School of Petrochemical Engineering,Changzhou University,Changzhou 213164,China;School of Microelectronics and Control Engineering,Changzhou University,Changzhou 213164,China)

机构地区：[1]常州大学石油化工学院,江苏常州213164 [2]常州大学微电子与控制工程学院,江苏常州213164

出　　处：《常州大学学报（自然科学版）》2020年第6期37-41,共5页Journal of Changzhou University：Natural Science Edition

基　　金：国家自然科学基金资助项目(11404041)。

摘　　要：采用密度泛函理论研究了一系列平面结构的铂配合物分子。对其基态分子结构、吸收光谱、激发态分子结构、发射光谱及电子传输性能进行了理论研究,分析并总结出取代基在配合物结构、前线轨道、光谱性质等方面的影响。计算结果表明,配合物中的最低能吸收和发射波长都是由最高占据轨道到最低空轨道的跃迁,配体给电子能力强的分子适合做电子传输材料,而配体给电子能力差的分子适合做空穴传输材料。A series of planar platinum complexes were studied by density functional theory.The ground state equilibrium geometry,absorption properties,excited state geometry,emission properties and charge transfer properties have been investigated,so as to summarize the substituent impact on the structure,frontier orbitals,spectral properties.The calculation results show that the lowest energy absorptions and emissions were composed of HOMO→LUMO transitions.The molecules with strong conjugation effect were suitable for the charge transport material,while the molecules with weak conjugation effect were suitable for the hole transport material.

关 键 词：密度泛函 激发态 基态 铂配合物 光谱性质 

分 类 号：O641[理学—物理化学]