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

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。

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.