| 8-甲硫基喹啉及其两种衍生物UV-Vis光谱的理论研究 |
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| 引用本文： | 陈新,张红霞. 8-甲硫基喹啉及其两种衍生物UV-Vis光谱的理论研究[J]. 化学研究与应用, 2009, 21(7) |
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| 作者姓名： | 陈新 张红霞 |
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| 作者单位： | 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 |
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| 摘 要： |
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| 关 键 词： | 8-甲硫基喹啉 吸收光谱 B3LYP/6-31+G· B3LYP/6-31+G· |
Theoretical study on the absorption spectra of 8-methylthioquinoline and its two derivatives |
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| CHEN Xin,ZHANG Hong-xia. Theoretical study on the absorption spectra of 8-methylthioquinoline and its two derivatives[J]. Chemical Research and Application, 2009, 21(7) |
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| Authors: | CHEN Xin ZHANG Hong-xia |
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| Affiliation: | 1.Department of Chemistry and Life Sciences;West anhui university;Lu'an 237000;China;2.Pipeline Process Room;Second Design Institute of Chemical Industry;Taiyuan 030026;China |
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| Abstract: | The ground state structures of 8-methylthioquinoline and its two 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. |
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| Keywords: | TD-DFT 8-methylthioquinoline absorption spectra TD-DFT |
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