Spectroscopic Studies of Cholesterol: Fourier Transform Infra-Red and Vibrational Frequency Analysis
Spectroscopic Studies of Cholesterol: Fourier Transform Infra-Red and Vibrational Frequency Analysis
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DOI：
10.1166/mat.2014.1161
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发表时间：
2014-06-01
期刊：
影响因子：
--
通讯作者：
Khajuria, Yugal
中科院分区：
文献类型：
--
作者：
Gupta, Ujval;Singh, Vivek K.;Khajuria, Yugal
本文对胆固醇分子的振动光谱进行了实验和理论研究。用傅立叶变换红外光谱(FT-IR)和紫外-可见光谱(UV-Vis)对分子的振动和电子跃迁进行了分析。在400-4000 cm-1的光谱区记录了红外光谱，在190-1400 nm的光谱区用紫外可见光谱仪以粉末的形式记录了分子的UV-Vis吸收光谱。用优化的几何构型和6311G(d，p)基组，利用Gaussian09软件测定了分子的振动光谱。用标度因子对振动的简谐频率进行了标度，实验与理论符合得很好。还计算了莫利肯原子的电荷。计算的HOMO和LUMO能表明分子内发生了电荷转移。
The present paper deals with the experimental and theoretical study on the vibrational spectra of cholesterol molecule. The vibrational and electronic transition analysis of the molecule was performed using Fourier Transform Infra-Red (FT-IR) spectroscopy and UV-Vis spectroscopy. FT-IR spectra were recorded in the spectral regions of 400-4000 cm-1 and the UV-Vis absorption spectrum of the molecule has been recorded in powder form using UV-Vis spectrophotometer in the spectral region 190-1400 nm. The optimized geometry with 6311G (d, p) basis set is used to determine the vibrational spectra of the molecule using Gaussian 09 software. The vibrational harmonic frequencies are scaled using a scale factor, yielding a good agreement between the experiment and the theory. The Mulliken atomic charges have also been computed. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule.