| 2-巯基-5-甲基-1, 3, 4-噻二唑分子的拉曼、红外光谱和简正振动分析 |
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| 引用本文： | 陶亚萍,韩礼刚,梁会琴,刘照军.2-巯基-5-甲基-1, 3, 4-噻二唑分子的拉曼、红外光谱和简正振动分析[J].光散射学报,2012,24(4):381-387. |
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| 作者姓名： | 陶亚萍 韩礼刚 梁会琴 刘照军 |
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| 作者单位： | 洛阳师范学院物理与电子信息学院,洛阳,471022 |
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| 基金项目： | 2011年洛阳市科技发展计划项目 |
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| 摘 要： | 实验测量了2-巯基-5-甲基-1, 3, 4-噻二唑分子的拉曼和红外光谱, 采用B3LYP混合泛函和6-31+G(d, p)基函数组, 计算了该分子的最稳定构型和振动频率。以实验频率为标准采用简正振动分析方法得到了该分子各振动频率的势能分布, 从而对其振动频率归属做出了全面地指认。
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| 关 键 词： | 2-巯基-5-甲基-1 3 4-噻二唑 拉曼和红外光谱 简正振动分析 频率归属 |
| 收稿时间： | 2012/2/16 |
Raman,FT-IR Spectra and Normal Mode Analysis of 2-Mercapto-5-methyl-1,3,4-thiadiazole |
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| TAO Ya-ping
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HAN Li-gang
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LIANG Hui-qin
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LIU Zhao-jun.Raman,FT-IR Spectra and Normal Mode Analysis of 2-Mercapto-5-methyl-1,3,4-thiadiazole[J].Chinese Journal of Light Scattering,2012,24(4):381-387. |
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| Authors: | TAO Ya-ping HAN Li-gang LIANG Hui-qin LIU Zhao-jun |
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| Institution: | *(College of Physics and Electronic Information, Luoyang Normal University,Luoyang 471022,China) |
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| Abstract: | The Raman and FT-IR spectra of 2-Mercapto-5-methyl-1,3,4-thiadiazole(MMTD) were measured experimentally.The vibrational spectra of MMTD were calculated by the density functional theory(DFT)with B3LYP complex function,adopting the 6-31+G(d,p) basis set.Based on the experimental frequencies,the potential energy distribution of each frequency was worked out by normal mode analysis.Thereafter we got a detailed assignment of the vibrational frequencies of MMTD. |
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| Keywords: | 2-Mercapto-5-methyl-1 3 4-thiadiazole Raman and FT-IR spectra normal mode analysis frequencies assignments |
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