3, 4-二氯-1, 2, 5-噻二唑的结构及其振动光谱

崔风华; 轩小朋; 张衡; 齐颖宇

光散射学报, 2011, 23 (3): 257, 网络出版: 2014-04-09

3, 4-二氯-1, 2, 5-噻二唑的结构及其振动光谱

The Structure and Vibrational Spectra of 3,4-Dichloro-1,2,5-Thiadiazole

论文大纲

崔风华 ^1,2,*轩小朋 ¹张衡 ¹齐颖宇 ¹

作者单位

¹ 河南师范大学化学与环境科学学院, 新乡 453007

² 新乡职业技术学院工程技术系, 新乡 453007

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。

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.

参考文献

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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. 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]. The Journal of Light Scattering, 2011, 23(3): 257.

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