The ground state structures of 8-methylthioquinoline and its two derivatives were fully optimized at B3LYP/6-31+G level,and their absorption spectra were calculated using TD-DFT method.Calculation results agree with e...The ground state structures of 8-methylthioquinoline and its two derivatives were fully optimized at B3LYP/6-31+G level,and their absorption spectra were calculated using TD-DFT method.Calculation results agree with experimental values.Calculation results indicate that the position of lowest-energy absorption bands will be red-shifted and blue-shifted,when one hydrogen atom of methyl group is substituted by-Si(CH3)3 and-Si(OCH3)3 groups,respectively.And the energies of HOMO and LUMO of substitutents increase to a different extent,and the position of lowest-energy absorption bands and the energy gap vary slightly.展开更多
文摘The ground state structures of 8-methylthioquinoline and its two derivatives were fully optimized at B3LYP/6-31+G level,and their absorption spectra were calculated using TD-DFT method.Calculation results agree with experimental values.Calculation results indicate that the position of lowest-energy absorption bands will be red-shifted and blue-shifted,when one hydrogen atom of methyl group is substituted by-Si(CH3)3 and-Si(OCH3)3 groups,respectively.And the energies of HOMO and LUMO of substitutents increase to a different extent,and the position of lowest-energy absorption bands and the energy gap vary slightly.
