Hydrogen bonding and molecular vibrations of 3,5-diamino-1,2,4-triazole.
Hydrogen bonding and molecular vibrations of 3,5-diamino-1,2,4-triazole.
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DOI：
10.1016/j.saa.2004.03.039
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发表时间：
2005
期刊：
影响因子：
--
通讯作者：
V. K. Kumar;G. Keresztury;T. Sundius;R. J. Xavier
中科院分区：
文献类型：
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作者：
V. K. Kumar;G. Keresztury;T. Sundius;R. J. Xavier
本文用量子化学方法研究了3，5-二氨基-1，2，4-三氮唑的氢键和振动光谱。测量了凝聚态的中远红外光谱和拉曼光谱。采用密度泛函B3 LYP方法和6- 31 G * 基组计算了不同对称性下的振动基频。在C2对称下得到的计算结果在势能面上产生全局极小值。基于标度密度泛函力场的简正坐标分析解释了振动光谱。根据计算的强度预测了红外和拉曼光谱。
This work deals with the analysis of hydrogen bonding and the vibrational spectroscopy of 3,5-diamino-1,2,4-triazole by means of quantum chemical calculations. The mid and far FTIR and FT-Raman spectra were measured in the condensed state. The fundamental vibrational frequencies were calculated under different possible symmetries by applying the density functional theory with the B3LYP functional and the 6-31G* basis set. The results of the calculations obtained under C2symmetry produces the global minimum on the potential energy surface. The vibrational spectra were interpreted with the aid of normal coordinate analysis based on scaled density functional force field. The infrared and Raman spectra were also predicted from the calculated intensities.