Li Ran, Lv Haiming, Zhang Xiaolei, Liu Peipei, Chen Lei, Cheng Jianbo, Zhao Bing
State Key Laboratory of Supramolecular Structure and Materials, Jilin University, Changchun 130012, China.
State Key Laboratory of Supramolecular Structure and Materials, Jilin University, Changchun 130012, China; Center for Composite Material, Harbin Institute of Technology, Harbin 150001, China.
Spectrochim Acta A Mol Biomol Spectrosc. 2015 Sep 5;148:369-74. doi: 10.1016/j.saa.2015.03.132. Epub 2015 Apr 18.
In this paper, 4-mercaptobenzoic acid (4-MBA/pMBA) was designed as a model molecule for theoretical and experimental studies of the molecule structure. Density functional theory (DFT) calculations have been performed to predict the IR and Raman spectra for the molecule. In addition, Fourier transform infrared (FTIR) and Raman spectra of the compound have been obtained experimentally. Based on the modeling results obtained at the B3LYP/6-311++G(∗∗) level, all FTIR and Raman bands of the compound obtained experimentally were assigned. Our calculated vibrational frequencies are in good agreement with the experimental vales. The molecular electrostatic potential surface calculation was performed and the result suggested that the 4-MBA had two hydrogen bond donors and three hydrogen bond acceptors. HOMO-LUMO gap was also obtained theoretically at B3LYP/6-311++G(∗∗) level.
在本文中，4-巯基苯甲酸（4-MBA/pMBA）被设计为用于分子结构理论和实验研究的模型分子。已进行密度泛函理论（DFT）计算以预测该分子的红外光谱和拉曼光谱。此外，通过实验获得了该化合物的傅里叶变换红外（FTIR）光谱和拉曼光谱。基于在B3LYP/6-311++G(∗∗)水平获得的建模结果，对实验得到的该化合物的所有FTIR和拉曼谱带进行了归属。我们计算得到的振动频率与实验值吻合良好。进行了分子静电势表面计算，结果表明4-MBA有两个氢键供体和三个氢键受体。还在理论上于B3LYP/6-311++G(∗∗)水平获得了最高占据分子轨道-最低未占据分子轨道（HOMO-LUMO）能隙。
