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 Optimised bond lengths and bond angles are good agreement with X-ray data of other triazolo-pyridine compounds.
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