Billes Ferenc, Ziegler Ildikó, Mikosch Hans
Department of Physical Chemistry and Material Science, Budapest University of Technology and Economics, H-1521 Budapest, Budafoki út 8, Hungary; Institute for Chemical Technologies and Analytics, Vienna University of Technology, 1060 Vienna, Getreidemarkt 9/164-EC, Austria.
Validation Department, Gedeon Richter Plc., H-2510 Dorog, Esztergomi út 27, Hungary.
Spectrochim Acta A Mol Biomol Spectrosc. 2016 Jan 15;153:349-62. doi: 10.1016/j.saa.2015.08.014. Epub 2015 Aug 15.
The molecular properties, geometric parameters, atomic charges, and vibrational spectra of sodium 1,2,4-triazolate were investigated with both experimentally and quantum chemical modeling. During the quantum chemical calculations the possible tautomery and the aqueous environment were considered since the compound is hygroscopic. The polar environment was modeled as an aqueous solvent, and by adding water molecules as structural water. The two kinds of effects were also applied together.
通过实验和量子化学建模研究了1,2,4 - 三唑酸钠的分子性质、几何参数、原子电荷和振动光谱。在量子化学计算过程中，考虑到该化合物具有吸湿性，对可能的互变异构和水环境进行了研究。将极性环境模拟为水性溶剂，并通过添加水分子作为结构水。这两种效应也一起应用。
