8-甲硫基喹啉及其两种衍生物UV-Vis光谱的理论研究  

Theoretical study on the absorption spectra of 8-methylthioquinoline and its two derivatives

作　　者：陈新[1] 张红霞 

机构地区：[1]皖西学院化生系,安徽六安237000 [2]化学工业第二设计院,山西太原030026

出　　处：《化学研究与应用》2009年第7期1031-1034,共4页Chemical Research and Application

摘　　要：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.The ground state structures of 8-methylthioquinohne 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.

关 键 词：8-甲硫基喹啉 吸收光谱 B3LYP/6-31+G* TD-DFT 

分 类 号：O641.12[理学—物理化学]