Vibrational spectroscopic study of sodium-1,2,4-triazole, an important intermediate compound in the synthesis of several active substances

Ferenc Billes, Ildikó Ziegler, Hans Mikosch

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

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.

Original languageEnglish
Article number14024
Pages (from-to)349-362
Number of pages14
JournalSpectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Volume153
DOIs
Publication statusPublished - Jan 15 2016

Keywords

  • Hygroscopic compound
  • Infrared and Raman spectra
  • Modeling effect of wet environment
  • Quantum chemical calculations
  • Tautomers

ASJC Scopus subject areas

  • Analytical Chemistry
  • Atomic and Molecular Physics, and Optics
  • Instrumentation
  • Spectroscopy

Fingerprint Dive into the research topics of 'Vibrational spectroscopic study of sodium-1,2,4-triazole, an important intermediate compound in the synthesis of several active substances'. Together they form a unique fingerprint.

  • Cite this