Effect of metal centres and substituents on the structure and optoelectronic properties of diarylethene compounds:A theoretical study

作     者：LIU ShuJuan YANG ChengJiang XU WenJuan HUANG YanQin YE ShangHui ZHAO Qiang LIU XiangMei HUANG Wei 

作者机构：Key Laboratory for Organic Electronics & Information Displays (KLOEID) and Institute of Advanced Materials (IAM)Nanjing University of Posts & Telecommunications (NUPT) State Key Laboratory of Coordination ChemistryNanjing University 

出 版 物：《Science China Chemistry》 (中国科学（化学英文版）)

年 卷 期：2013年第56卷第1期

页      面：137-147页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070303[理学-有机化学] 0703[理学-化学] 

基　　金：supported by the National Basic Research Program of China (973 Program,2009CB930601 and 2012CB933301) National Natural Science Foundation of China (21174064,21171098) Natural Science Fund for Colleges and Universities in Jiangsu Province(10KJB430010) the Ministry of Education of China (IRT1148) Key Projects in Jiangsu Province for International Cooperation (BZ2010043) Nanjing University of Posts and Telecommunications (NY210029) Priority Academic Program Development of Jiangsu Higher Education Institutions 

主　　题：complexes density functional theory diarylethene phosphorescence optoelectronic properties 

摘      要：Diarylethene derivatives are a class of fascinating photochromic materials because of their open and closed isomers with different absorption spectra and many other *** reveal the detailed structure and optoelectronic properties as well as the effect of metal centres and substituents on them,a systematic study on a series of diarylethene derivatives and their Re(I),Pt(II),and Ir(III) complexes was performed via theoretical *** optimized geometries,electronic properties,frontier molecular orbitals,ionization potentials,electron affinities,reorganization energies,and absorption spectra for both of their open-and closed-isomers have been calculated and ***-coordination and substituents exhibit great influence on the photophysical,charge-injection and-transporting *** addition,the binding of F-with the boron atom of dimesitylboryl group through Lewis acid/base interactions also induces great changes of structural,photophysical and electronic properties for these diarylethene derivatives,and consequently the compound with the substituent of dimesitylboryl group can be used as selective near-infrared phosphorescent F-probe.