title: Theoretical and vibrational studies of 4,5-diphenyl-2-2 oxazole propionic acid (oxaprozin).
abstract: The molecular structure, linear and nonlinear optical properties, and electronic properties of 4,5-diphenyl-2-2 oxazole propionic acid (oxaprozin) as a monomer were investigated by using Hartree-Fock (HF) and density functional theory (DFT) calculations that used 6-31G(d,p) basis set. The first-order hyperpolarizability of oxaprozin (OXA) was found to be 1.117 x 10(-30) esu. The structure of oxaprozin dimer with HF/6-31G(d) level caused by the shifts of O-H and CO bands in the vibrational spectra of oxaprozin were also studied. Moreover, these calculated frequencies of oxaprozin dimer were compared with the solid FT-IR and FT-Raman spectra. The theoretical frequencies and infrared intensities were showed a good agreement with experimental data.
authors.affiliation: Department of Physics, Kocaeli University, Umuttepe Campus, 41380 Kocaeli, Turkey. seda.sagdinc@gmail.com
authors.forename: Seda G
authors.initials: SG
authors.lastname: Sagdinc
authors.forename: Asli
authors.initials: A
authors.lastname: Esme
mesh_terms: D018360:Crystallography, X-Ray; D019281:Dimerization; D004583:Electrons; D008968:Molecular Conformation; D000077431:Oxaprozin; D011422:Propionates / Q000737:chemistry*; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D014732:Vibration
chemical_list: D011422:Propionates; D000077431:Oxaprozin