title: Spectroscopic investigation and hydrogen-bonding analysis of triazinones.
abstract: NIR FT-Raman, FTIR and UV-vis spectra of the herbicide metamitron were recorded and analyzed. The aromaticities, equilibrium geometries, bonding features, electrostatic potentials, and harmonic vibrational wavenumbers of the monomers and dimers of triazinone derivatives were also investigated with the aid of BLYP/6-311 G(df, p) density functional theory. Features in the vibrational spectra were assigned with the aid of the VEDA.4 program. The calculated results were a good match to the experimental data obtained from FTIR, Raman, and electronic absorption spectra. Mulliken population analysis was performed on the atomic charges and the HOMO-LUMO energies were also calculated. NBO analysis highlighted the intra- and intermolecular N-H…O and C-H…O hydrogen bonds in the crystal structures of the triazinones. The solvent effect was calculated using time-dependent density functional theory in combination with the polarizable continuum model.
authors.affiliation: Department of Physics, Nesamony Memorial Christian College, Marthandam, 629 165, Tamil Nadu, India.
authors.forename: Devadhas Arul
authors.initials: DA
authors.lastname: Dhas
authors.forename: Isaac Hubert
authors.initials: IH
authors.lastname: Joe
authors.forename: Solomon Dawn Dharma
authors.initials: SD
authors.lastname: Roy
authors.forename: Sreedharan
authors.initials: S
authors.lastname: Balachandran
mesh_terms: D000465:Algorithms; D003198:Computer Simulation; D006540:Herbicides / Q000737:chemistry*; D006860:Hydrogen Bonding; D008958:Models, Molecular; D008968:Molecular Conformation; D011789:Quantum Theory; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013499:Surface Properties; D014227:Triazines / Q000737:chemistry*
chemical_list: D006540:Herbicides; D014227:Triazines; C047758:metamitron; C009235:metribuzin