TD-DFT Calculation on the UV-Vis Spectra of Complex 8-((Trimethoxysilyl)methylthio)quinoline·SnCl4

摘要

Electronic structures and absorption spectra properties of complex 8-((trimethoxysilyl)methylthio)quinoline·SnCl4 in gas phase and MeCN media have been investigated by using DFT/TD-DFT method.The calculated lowest-energy absorption band shows different mechanisms under these two conditions,and it bears LMCT/LLCT/ILCT character in MeCN solution and LLCT/ILCT character in gas phase.The calculated absorption bands of the title complex in MeCN solvent are in good agreement with the experimental results,and calculation results indicate that the very weak experimentally observed lowest-energy absorption band of the title complex in MeCN solvent originates from the spin-forbidden singlet-triplet transitions.