Hydrogen bonding and molecular vibrations of 3,5-diamino-1,2,4-triazole

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

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    This work deals with the analysis of hydrogen bonding and the vibrational spectroscopy of 3,5-diamino-1,2,4-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 C, 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. (C) 2004 Elsevier B.V. All rights reserved.
    Original languageEnglish
    JournalSpectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
    Pages (from-to)261-267
    Number of pages7
    Publication statusPublished - 2005
    MoE publication typeA1 Journal article-refereed

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