Department of Physics, Kocaeli University, Umuttepe Campus, 41380 Kocaeli, Turkey.
Spectrochim Acta A Mol Biomol Spectrosc. 2010 Apr;75(4):1370-6. doi: 10.1016/j.saa.2010.01.004. Epub 2010 Feb 1.
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.
采用 Hartree-Fock（HF）和密度泛函理论（DFT）计算方法，使用 6-31G(d,p)基组，研究了 4,5-二苯基-2-2 恶唑丙酸（奥沙普秦）作为单体的分子结构、线性和非线性光学性质以及电子性质。奥沙普秦（OXA）的一阶超极化率为 1.117 x 10(-30) esu。还研究了由于奥沙普秦振动光谱中 O-H 和 CO 带的移动而导致的奥沙普秦二聚体的结构。此外，将奥沙普嗪二聚体的这些计算频率与固体 FT-IR 和 FT-Raman 光谱进行了比较。理论频率和红外强度与实验数据吻合较好。
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