Publications in Scientific Journals:
F. Billes, I. Mohammed-Ziegler, H. Mikosch:
"Vibrational spectroscopic study of sodium-1,2,4-triazole, an important intermediate compound in the synthesis of several active substances";
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy,
153
(2016),
349
- 362.
English abstract:
The molecular properties, geometric parameters, atomic charges, vibrational spectra of sodium 1,2,4-triazolate were investigated with both experimentally and quantum chemical modelling. During the quantum chemical calculations the possible tautomery and the aqueous environment was considered since the compound is hygroscopic. The polar environment was modelled as aqueous solvent, and by adding water molecules as structural water. The two kinds of effects were also applied together.
Keywords:
Hygroscopic compound, infrared and Raman spectra, tautomers, quantum chemical calculations, modeling effect of wet environment
"Official" electronic version of the publication (accessed through its Digital Object Identifier - DOI)
http://dx.doi.org/10.1016/j.saa.2015.08.014
Electronic version of the publication:
http://publik.tuwien.ac.at/files/PubDat_238320.pdf
Created from the Publication Database of the Vienna University of Technology.