Theoretical and vibrational studies of 4,5-diphenyl-2-2 oxazole propionic acid (oxaprozin)

被引：69

作者：

Sagdinc, Seda G. ^{[1
]}

Esme, Asli ^{[2
]}

机构：

[1] Kocaeli Univ, Dept Phys, TR-41380 Kocaeli, Turkey

[2] Kocaeli Univ, Dept Elementary Sci Educ, TR-41380 Kocaeli, Turkey

来源：

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2010年 / 75卷 / 04期

关键词：

Oxaprozin; DFT; HF; FT-IR; FT-Raman; Hyperpolarizability; 1ST-ORDER MOLECULAR HYPERPOLARIZABILITIES; AB-INITIO; POLARIZABILITY; SPECTRA; DRUGS; DICLOFENAC;

D O I：

10.1016/j.saa.2010.01.004

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

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 C=O 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. (C) 2010 Elsevier B.V. All rights reserved.

引用

页码：1370 / 1376

页数：7

共 34 条

[31] Vibrational spectral studies of methyl 3-(4-methoxy-phenyl)prop-2-enoate, a new organic non-linear optic crystal [J].