Fourier Transform IR and Raman Spectra, Normal Modes, Vibrational Energy Level of 1H-and 3H-4,6-Dimethyl-1,2,3-Triazolo[4,5-c]Pyridine
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IR and Raman, DFT, 4,6-Dimethyl-1,2,3-Triazolo[4,5-c]Pyridine Tautomerization
Abstract
Fourier transform IR and Raman spectra, normal modes, vibrational energy level, and potential energy distribution (PED) of 1H- and 3H-4,6-dimethyl-1,2,3-triazolo[4,5-c]pyridine tautomers have been determined using density function theory (DFT) at the B3LYP/6-31G(d,p) level. The results of experimental values obtained agreement with the theoretical model of geometry and vibration levels with the scaling factor? 1-?8 = 0.96, ?9-?25 = 0.98, and ?26-?52 = 1, respectively; the optimized bond lengths and bond angles are in good agreement with X-ray data of other triazolo-pyridine compounds.
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