Molecular design and theoretical investigation into one-and two-photon absorption properties of two series of cyclometalated platinum(Ⅱ) complexes

作     者：YANG ZhaoDi ZHANG GuiLing FENG JiKang REN AiMin 

作者机构：Key Laboratory of Green Chemical Engineering and Technology of College of Heilongjiang Province College of Chemical and Environ mental EngineeringHarbin University of Science and TechnologyHarbin 150080China State Key Laboratory of Theoretical and Computational Chemistry Institute of Theoretical ChemistryJilin UniversityChangchun 130023China 

基　　金：supported by the Youth Scholar Backbone Supporting Plan Project for General Universities of Heilongjiang Province (1155G22) China Postdoctoral Science Foundation (20100481018) Heilongjiang Postdoctoral Financial Assistance (LBH-Z09096) Youth Science Foundation of Harbin University of Science and Technology (2009YF020) National Natural Science Foundation of China (20973078) 

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

年 卷 期：2012年第55卷第7期

页      码：1405-1412页

摘      要：We have theoretically investigated two series of cyclometalated Pt（II） complexes, a series [Pt （C, N, N） Cl] and b series [Pt （C, N, Npyrazolyl） Cl]. The geometrical and electronic structures are calculated at the ECP60MWB//6-31G＊（H, C, Cl, N, S） basis set level using DFT method; one-photon absorption （OPA） properties are calculated by using both TDDFT and ZINDO methods and two-photon absorption （TPA） properties are obtained with the ZINDO/SOS method. The resonance integrals parameters （βsp and βd） for Pt are adjusted to -1 and -28.5 eV, respectively, to make max OPA wavelength calculated by ZINDO closest to the experimental data and TDDFT results. The calculated results indicate the molecule 2b （[Pt （Cnaphthyl, N, Npyrazolyl） Cl]） has the biggest potential as outstanding TPA materials because （i） the TPA properties of b series are more outstanding in IR wavelength range, the molecules in b series have good transparencies and possess 1-pyrazolyl-NH that is also available for another metal coordination （e.g., dimerization） and chemical interactions; （ii） when C is CnaphthyI in the C, N, N ligand of cyclometalated Pt（II） complexes, the molecules have the best conjugation effect and the best TPA properties.

主 题 词：cyclometalated Pt (II) complexes ZINDO/SOS method resonance integrals parameters two-photon absorption 

学科分类：070207[070207] 081705[081705] 07[理学] 08[工学] 0817[工学-轻工类] 0803[工学-仪器类] 0702[理学-物理学类] 

核心收录：

D　O　I：10.1007/s11426-012-4612-z

馆 藏 号：203110022...