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
收藏
页码：1370 / 1376
页数：7
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