The first principle study on the spectra of FPt monomer and its excimer

作     者：ZHOU Xin ZHANG HongXing PAN QingJiang 

作者机构：Institute of Theoretical and Simulation Chemistry Academy of Fundamental and Interdisciplinary Science Harbin Institute of Technology Harbin 150008 China State Key Laboratory of Theoretical and Computational Chemistry Institute of Theoretical Chemistry Jilin University Changchun 130023 China School of Chemistry and Materials Science Heilongjiang University Harbin 150080 China 

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

年 卷 期：2011年第54卷第6期

页      面：968-974页

核心收录：

学科分类：08[工学] 0805[工学-材料科学与工程（可授工学、理学学位）] 080502[工学-材料学] 0703[理学-化学] 0835[工学-软件工程] 081202[工学-计算机软件与理论] 0812[工学-计算机科学与技术（可授工学、理学学位）] 

基　　金：supported by the Research Fund for the Doctoral Program of Higher Education of China (200801831004) the Fundamental Research Funds for the Central Universities (HIT.NSRIF.2009083) the National Natural Science Foundation of China (20703015) the Program for New Century Excellent Talents of Common Universities of Heilongjiang Province (1154-NCET-010) 

主　　题：光谱性质 FPT 第一原理 单体 准分子 密度泛函理论 时间依赖性 DFT 

摘      要：The structural, electronic and spectroscopic properties of monomer FPt (2-(4′,6′-difluorophenyl)pyridinato-N,C2′)(2,4-pentanedionato-O,O) (1) and dimer [FPt]2 (2) were explored within the density functional theory (DFT) and time-dependent DFT (TD-DFT). The calculated geometry parameters and spectroscopic results agree well with the experimental observation. In the ground state, FPt exists in the form of monomer, while in the excited state, dimer [FPt]2 forms with a Pt-Pt contraction of 0.05 nm due to the promotion of σ[dz2(Pt2)] to π*(phenylryridyl) and σ[pz(Pt2)]. Transition properties of monomer and excimer are different in nature: the former originates from mixed transitions of 3MLCT and 3ILCT, while the latter is dominated by 3MMLCT transition.