Hydrogen bonding and molecular vibrations of 3,5-diamino-l,2,4-triazole

V. Krishna Kumar, Gabor Keresztury, Tom Sundius, R. John Xavier

Research output: Contribution to journalArticle

33 Citations (Scopus)

Abstract

This work deals with the analysis of hydrogen bonding and the vibrational spectroscopy of 3,5-diamino-l,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 C2 symmetry 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.

Original languageEnglish
Pages (from-to)261-267
Number of pages7
JournalSpectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Volume61
Issue number1-2
DOIs
Publication statusPublished - Jan 1 2005

Keywords

  • 3,5-Diamino-l,2,4-triazole
  • Density functional theory
  • Hydrogen bonding
  • Vibrational spectra

ASJC Scopus subject areas

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

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