Exploration of Structural insights, spectroscopic assignments of 4-amino-6-methyl-3-thioxo-3, 4-dihydro-1,2,4-triazin-5(2H) one

Abstract The study reports the Structural insights, vibrational assignments and drug of 4-amino-6-methyl-3-thioxo-3, 4-dihydro-1,2,4-triazin-5(2H) one (AMTDT) is an antimicrobial active agent. The multi-spectroscopic techniques such as NMR, FT-IR, FT-Raman and UV-vis along with quantum chemical calculations were employed. Molecular structure was optimized geometry by B3LYP/6-311G (d) method has been evaluated and compared with XRD data of 4-amino-6-tertbutyl-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-one (ATTDT). NMR chemical shifts in the ground state were calculated by GIAO method and compared with the experimental values. Vibrational assignments were implemented by normal coordinate analysis using PED and compared with IR and Raman spectra. Charge transfer interaction and stability arising from hyperconjugative interactions has been probed using NBO analysis. Chemical implication of the molecule was explained using ELF analysis.