DFT and Vibrational Spectroscopic Study on 3-alkyl-4-amino-6-aryl-1, 2, 4-triazin-5-one Herbicide

Density functional theory and vibrational analysis of 3-alkyl-4-amino-6-aryl-1,2,4-triazin-5-one herbicide has been carried out. The geometry has been optimized by B3LYP level of theories using 6-311G (df, p) basis set using Gaussian 09 program and compared with the crystal data. NBO and structural analysis has been carried out on the compound. Theoretical methods have been used to study the proper and improper hydrogen bonds, considering the hydrogen bond length and charge transfer. The Mulliken population analysis on atomic charges and the HOMO-LUMO energy were also calculated.