title: Spectroscopic and theoretical characterization of 2-(4-methoxyphenyl)-4,5-dimethyl-1H-imidazole 3-oxide.
abstract: The optimized molecular structure, vibrational frequencies, corresponding vibrational assignments of 2-(4-methoxyphenyl)-4,5-dimethyl-1H-imidazole 3-oxide have been investigated experimentally and theoretically. Gauge-including atomic orbital (1)H NMR chemical shifts calculations were carried out and compared with experimental data. The HOMO and LUMO analysis is used to determine the charge transfer within the molecule. The stability of the molecule arising from hyper-conjugative interaction and charge delocalization has been analyzed using NBO analysis. The calculated geometrical parameters are in agreement with that of similar derivatives. Molecular electrostatic potential was performed by the DFT method. Mulliken's net charges have been calculated and compared with the atomic natural charges. First and second hyperpolarizability are calculated in order to find its role in non-linear optics. Molecular docking is also reported.
authors.affiliation: Department of Physics, Fatima Mata National College, Kollam, Kerala, India.
authors.forename: K B
authors.initials: KB
authors.lastname: Benzon
authors.affiliation: Department of Physics, Fatima Mata National College, Kollam, Kerala, India. Electronic address: sypanicker@rediffmail.com.
authors.forename: Hema Tresa
authors.initials: HT
authors.lastname: Varghese
authors.affiliation: Department of Physics, TKM College of Arts and Science, Kollam, Kerala, India.
authors.forename: C Yohannan
authors.initials: CY
authors.lastname: Panicker
authors.affiliation: Department of Chemistry, University of North Bengal, Siliguri, West Bengal, India.
authors.forename: Kiran
authors.initials: K
authors.lastname: Pradhan
authors.affiliation: Department of Biotechnology, University of North Bengal, Siliguri, West Bengal, India.
authors.forename: Bipransh Kumar
authors.initials: BK
authors.lastname: Tiwary
authors.affiliation: Department of Chemistry, University of North Bengal, Siliguri, West Bengal, India.
authors.forename: Ashis Kumar
authors.initials: AK
authors.lastname: Nanda
authors.affiliation: Department of Chemistry, University of Antwerp, B2610 Antwerp, Belgium.
authors.forename: C Van
authors.initials: CV
authors.lastname: Alsenoy
mesh_terms: D003497:Cyclic N-Oxides / Q000737:chemistry*; D007093:Imidazoles / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D008958:Models, Molecular; D062105:Molecular Docking Simulation; D015394:Molecular Structure; D013055:Spectrophotometry, Infrared; D013059:Spectrum Analysis, Raman; D014732:Vibration
chemical_list: D003497:Cyclic N-Oxides; D007093:Imidazoles
keywords: DFT; FT-Raman; FTIR; Hyperpolarizability; Imidazole; Molecular docking