Vibrational spectroscopy and density functional theory study of 4-mercaptobenzoic acid.
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.
State Key Laboratory of Supramolecular Structure and Materials, Jilin University, Changchun 130012, China.
Ran
R
Li
State Key Laboratory of Supramolecular Structure and Materials, Jilin University, Changchun 130012, China; Center for Composite Material, Harbin Institute of Technology, Harbin 150001, China.
Haiming
H
Lv
State Key Laboratory of Supramolecular Structure and Materials, Jilin University, Changchun 130012, China.
Xiaolei
X
Zhang
State Key Laboratory of Supramolecular Structure and Materials, Jilin University, Changchun 130012, China.
Peipei
P
Liu
State Key Laboratory of Supramolecular Structure and Materials, Jilin University, Changchun 130012, China.
Lei
L
Chen
The Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, Yantai 264005, China.
Jianbo
J
Cheng
State Key Laboratory of Supramolecular Structure and Materials, Jilin University, Changchun 130012, China. Electronic address: zhaob@mail.jlu.edu.cn.
Bing
B
Zhao
4-Mercaptobenzoic acid; DFT; FTIR; HOMO/LUMO; Hydrogen bond; Raman