title: Hydrogen bonding and molecular vibrations of 3,5-diamino-1,2,4-triazole.
abstract: 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(2) 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.
authors.affiliation: Department of Physics, Nehru Memorial College, Puthanampatti-621 007, Tiruchirapalli, India. vkrishna_kumar@yahoo.com
authors.forename: V Krishna
authors.initials: VK
authors.lastname: Kumar
authors.forename: Gabor
authors.initials: G
authors.lastname: Keresztury
authors.forename: Tom
authors.initials: T
authors.lastname: Sundius
authors.forename: R John
authors.initials: RJ
authors.lastname: Xavier
mesh_terms: D006860:Hydrogen Bonding; D015394:Molecular Structure; D013055:Spectrophotometry, Infrared; D013059:Spectrum Analysis, Raman; D014230:Triazoles / Q000737:chemistry*; D014732:Vibration
chemical_list: C500457:3,5-diamino-1,2,4-triazole; D014230:Triazoles