title: Experimental and theoretical study of ornidazole.
abstract: The Fourier transform infrared (FT-IR) and the Fourier transform Raman (FT-Raman) spectra of the title molecule in solid phase were recorded in the region 4000-400 cm(-1) and 4000-100 cm(-1) respectively. The geometrical parameters and energies were investigated with the help of Density Functional Theory (DFT) employing B3LYP method and 6-31G (d, p) basis set. The analysis was supported by electrostatic potential maps and calculation of HOMO-LUMO. UV, FT-IR and FT-Raman spectra of ornidazole were calculated and compared with experimental results. Thermodynamic properties like entropy, heat capacity, have been calculated for the molecule. The predicted first hyperpolarizability also shows that the molecule might have a reasonably good non-linear optical (NLO) behavior. The intramolecular contacts have been interpreted using natural bond orbital (NBO) and natural localized molecular orbital (NLMO) analysis.
authors.affiliation: Department of Physics, Pachaiyappa's College, Chennai 600030, India; Department of Physics, Meenakshi Academy of Higher Education & Research, Faculty of Humanities and Science, Meenakshi University, Chennai-600078, India. Electronic address: rajesh.ncc5coy@gmail.com.
authors.forename: P
authors.initials: P
authors.lastname: Rajesh
authors.affiliation: Research & Development, St. Peter's University, Avadi, Chennai 600 054, India.
authors.forename: S
authors.initials: S
authors.lastname: Gunasekaran
authors.affiliation: Department of Physics, Pallavan College of Engineering, Kanchipuram 63150, India.
authors.forename: T
authors.initials: T
authors.lastname: Gnanasambandan
authors.affiliation: Department of Physics, L.N. Govt. Arts College, Ponneri 601204, India.
authors.forename: S
authors.initials: S
authors.lastname: Seshadri
mesh_terms: D008958:Models, Molecular; D008968:Molecular Conformation; D017711:Nonlinear Dynamics; D055620:Optical Phenomena; D009950:Ornidazole / Q000737:chemistry*; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D055672:Static Electricity; D013816:Thermodynamics; D014732:Vibration
chemical_list: D009950:Ornidazole
keywords: DFT; FT-IR; FT-R; NBO