| 3,4-二氯-1,2,5-噻二唑的结构及其振动光谱 |
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| 引用本文： | 崔风华,轩小朋,张衡,齐颖宇. 3,4-二氯-1,2,5-噻二唑的结构及其振动光谱[J]. 光散射学报, 2011, 23(3): 257-262 |
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| 作者姓名： | 崔风华 轩小朋 张衡 齐颖宇 |
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| 作者单位： | 1. 河南师范大学化学与环境科学学院,新乡453007;新乡职业技术学院工程技术系,新乡453007
2. 河南师范大学化学与环境科学学院,新乡,453007 |
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| 基金项目： | 国家自然科学基金(21003039); 河南省教育厅自然科学基金(2011A150018) |
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| 摘 要： | 实验测量了3,4-二氯-1,2,5-噻二唑分子4000～400 cm-1区域内的红外光谱和3700～100 cm-1范围内的拉曼光谱,使用密度泛函理论计算了分子的稳定结构和振动频率.以实验测定频率为标准采用简正振动分析方法得到了各振动谱带的总能量分布,从而对该分子的振动频率做出了全面归属.
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| 关 键 词： | 3,4-二氯-1,2,5-噻二唑 红外光谱 拉曼光谱 振动归属 密度泛函理论 |
| 收稿时间： | 2011-07-06 |
The Structure and Vibrational Spectra of 3,4-Dichloro-1,2,5-Thiadiazole |
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| CUI Feng-hua , XUAN Xiao-peng , ZHANG Heng , QI Ying-yu. The Structure and Vibrational Spectra of 3,4-Dichloro-1,2,5-Thiadiazole[J]. Chinese Journal of Light Scattering, 2011, 23(3): 257-262 |
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| Authors: | CUI Feng-hua XUAN Xiao-peng ZHANG Heng QI Ying-yu |
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| Affiliation: | CUI Feng-hua1,2,XUAN Xiao-peng1,ZHANG Heng1,QI Ying-yu1(1.School of Chemistry and Environmental Sciences,Henan Normal University,Xinxiang 453007,China,2.Department of Engineering and Technology,Xinxiang Vocational and Technical College,China) |
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| Abstract: | The infrared spectrum in 4000～400 cm-1 region and Raman spectrum in 3700～100 cm-1 region of 3,4-dichloro-1,2,5-thiadiazole were recorded experimentally.The geometry and vibrational frequencies were calculated by the density functional theory(DFT) with B3LYP complex function and 6-311++G** basis set.Based on the experimental frequencies,total energy distribution of each frequency was calculated,and the detailed assignments of the vibrational frequencies were also given. |
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| Keywords: | 3 4-dichloro-1 2 5-thiadiazole infrared spectrum Raman spectrum vibrational assignment density functional theory |
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