title: A new look into the quantum chemical and spectroscopic investigations of 5-chloro-1-methyl-4-nitroimidazole.
abstract: Optimised geometrical structural parameters, harmonic vibrational frequencies, natural bonding orbital analysis and frontier molecular orbitals are determined by B3LYP and B3PW91 methods. The exact geometry of 5-chloro-1-methyl-4-nitroimidazole is determined through conformational analysis. The experimentally observed infrared and Raman bands have been assigned and analysed. The (13)C and (1)H NMR chemical shifts of the compound are investigated. The total electron density and molecular electrostatic potentials are determined. The electrostatic potential (electron+nuclei) distribution, molecular shape, size and dipole moments of the molecule have been displayed. The energies of the frontier molecular orbitals and LUMO-HOMO energy gap are measured. The possible electronic transitions of the molecule are studied by TD-DFT method along with the UV-Visible spectrum. The structure-activity relationship of the compound is also investigated by conceptual DFT methods.
authors.affiliation: Department of Chemistry, Kanchi Mamunivar Centre for Post-Graduate Studies, Puducherry 605 008, India. Electronic address: varjunftir@yahoo.com.
authors.forename: V
authors.initials: V
authors.lastname: Arjunan
authors.affiliation: Department of Chemistry, Kanchi Mamunivar Centre for Post-Graduate Studies, Puducherry 605 008, India.
authors.forename: Arushma
authors.initials: A
authors.lastname: Raj
authors.affiliation: Department of Chemistry, Kanchi Mamunivar Centre for Post-Graduate Studies, Puducherry 605 008, India.
authors.forename: R
authors.initials: R
authors.lastname: Anitha
authors.affiliation: School of Sciences and Humanities, Vel Tech University, Avadi, Chennai 600 062, India.
authors.forename: S
authors.initials: S
authors.lastname: Mohan
mesh_terms: D004583:Electrons; D005583:Fourier Analysis; D016014:Linear Models; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D008968:Molecular Conformation; D009593:Nitroimidazoles / Q000737:chemistry*; D011789:Quantum Theory; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D055672:Static Electricity; D013329:Structure-Activity Relationship; D013816:Thermodynamics; D014732:Vibration
chemical_list: D009593:Nitroimidazoles; C015991:1-methyl-5-chloro-4-nitroimidazole
keywords: 5-Chloro-1-methyl-4-nitroimidazole; DFT; FT-Raman; FTIR; Fukui functions; NMR