Qualitative discussion for experimental theoretical infrared and Raman spectra of 1H and 3H-4-methyl-1,2,3-triazolo[4,5-c]pyridine
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PED, DFT, 4,6-dimethyl-1,2,3-triazolo[4,5-c]pyridine tautomerization,
Abstract
The present paper measuring the experimental Fourier transform infrared and Raman spectra in the whole vibrational ranges: 30 – 4000 cm-1 for the IR studies and 80 – 4000 cm-1 for the Raman studies, and calculated infrared and Raman spectra of 1H-4-methyl-1,2,3-triazolo[4,5-c]pyridine using density function theory (DFT) at the B3LYP/6-31G(d,p) level, The results clearly revealed that broader band observed in The experimental spectrum in the range 3000cm-1 to 2400cm-1, and The contours of all IR bands observed in the range 500 – 1600 cm-1 are nearly identical, Whereas theoretical spectrum is identical, the experimental values obtained agreement with the theoretical model with the scaling factor ν1-ν8= 0.96, ν7-ν16=0.98, and ν17-ν42=1.00 respectively.
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