Article ID Journal Published Year Pages File Type
1236703 Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2010 7 Pages PDF
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 × 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.

Related Topics
Physical Sciences and Engineering Chemistry Analytical Chemistry
Authors
, ,