Vibrational spectroscopic study of sodium-1,2,4-triazole, an important intermediate compound in the synthesis of several active substances.
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.
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. Electronic address: fbilles@mail.bme.hu.
Ferenc
F
Billes
Validation Department, Gedeon Richter Plc., H-2510 Dorog, Esztergomi út 27, Hungary. Electronic address: mohazihu@yahoo.com.
Ildikó
I
Ziegler
Institute for Chemical Technologies and Analytics, Vienna University of Technology, 1060 Vienna, Getreidemarkt 9/164-EC, Austria. Electronic address: hans.mikosch@tuwien.ac.at.
Hans
H
Mikosch
D000935:Antifungal Agents / Q000737:chemistry / Q000494:pharmacology; D007700:Kinetics; D008968:Molecular Conformation; D012964:Sodium / Q000737:chemistry*; D012997:Solvents; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013237:Stereoisomerism; D013816:Thermodynamics; D014230:Triazoles / Q000737:chemistry*; D014732:Vibration; D014867:Water / Q000737:chemistry
D000935:Antifungal Agents; D012997:Solvents; D014230:Triazoles; D014867:Water; C045575:1,2,4-triazole; D012964:Sodium
Hygroscopic compound; Infrared and Raman spectra; Modeling effect of wet environment; Quantum chemical calculations; Tautomers