caa a22 4500 445327421 CHVBK 20180317142725.0 cr unu---uuuuu 170323e20110101xx s 000 0 eng 10.1007/s10953-010-9630-x doi (NATIONALLICENCE)springer-10.1007/s10953-010-9630-x TD-DFT Calculation on UV-Vis Spectra of the Complex 8-((Trimethoxysilyl)methylthio)quinoline⋅ZnCl2 [Elektronische Daten] [X. Chen, Y. Zeng, Y. Chen] The electronic structure and absorption spectra properties of the complex 8-((trimethoxysilyl)methylthio)quinoline⋅ZnCl2 in the gas phase and in acetonitrile (MeCN) have been investigated by means of DFT/TD-DFT calculations. Calculation results indicate that the broad and weak experimentally observed absorption bands of the complex in MeCN at 335.6nm originates from spin-forbidden singlet-triplet transitions, but the other experimentally observed absorption bands at 318.5nm, 310.6nm and 237.5nm arise from spin-allowed singlet-singlet transitions. Inclusion of MeCN as solvent leads to dramatic changes in the electronic structures and energy levels of the frontier molecular orbitals of the complex, and hence transition mechanisms of the absorption bands are also changed. For the complex, whether in the gas phase or in MeCN, the metal Zn does not participate in the transitions involved, in the gas phase the calculated lowest-energy absorption band of the complex comes from π→π ∗ mixed with n→π ∗ transitions with LLCT (ligand-to-ligand charge transfer) character, while in MeCN, the calculated lowest-energy absorption band is of LLCT/ILCT (intra-ligand charge transfer) character. Springer Science+Business Media, LLC, 2010 8-((Trimethoxysilyl)methylthio)quinoline⋅ZnCl2 nationallicence TD-DFT nationallicence Solvent effect nationallicence Transition mechanism nationallicence Chen X. School of Materials and Chemical Engineering, West Anhui University, 237000, Lu'an, China aut Zeng Y. School of Physics and Chemistry, Research Center for Advanced Computation, Xihua University, 610064, Chengdu, China aut Chen Y. Laboratory of Bionic Sensors and Detection Technology, 237000, Lu'an, China aut Journal of Solution Chemistry Springer US; http://www.springer-ny.com 40/1(2011-01-01), 147-153 0095-9782 40:1<147 2011 40 10953 https://doi.org/10.1007/s10953-010-9630-x text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10953-010-9630-x text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Chen X. School of Materials and Chemical Engineering, West Anhui University, 237000, Lu'an, China aut NATIONALLICENCE 700 1- Zeng Y. School of Physics and Chemistry, Research Center for Advanced Computation, Xihua University, 610064, Chengdu, China aut NATIONALLICENCE 700 1- Chen Y. Laboratory of Bionic Sensors and Detection Technology, 237000, Lu'an, China aut NATIONALLICENCE 773 0- Journal of Solution Chemistry Springer US; http://www.springer-ny.com 40/1(2011-01-01), 147-153 0095-9782 40:1<147 2011 40 10953 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer