title: Vibrational spectroscopy and density functional theory study of 4-mercaptophenol.
abstract: In this paper, 4-mercaptophenol (4-MPH) 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. All FTIR and Raman bands of the compound obtained experimentally were assigned based on the modeling results obtained at the B3LYP/6-311+G(**) level. 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-MPH has two hydrogen bond donors and three hydrogen bond acceptors. HOMO-LUMO gap was also obtained theoretically at B3LYP/6-311+G** level.
authors.affiliation: State Key Laboratory of Supramolecular Structure and Materials, Jilin University, Changchun 130012, China.
authors.forename: Ran
authors.initials: R
authors.lastname: Li
authors.affiliation: State Key Laboratory of Supramolecular Structure and Materials, Jilin University, Changchun 130012, China.
authors.forename: Wei
authors.initials: W
authors.lastname: Ji
authors.affiliation: State Key Laboratory of Supramolecular Structure and Materials, Jilin University, Changchun 130012, China.
authors.forename: Lei
authors.initials: L
authors.lastname: Chen
authors.affiliation: State Key Laboratory of Supramolecular Structure and Materials, Jilin University, Changchun 130012, China; Center for Composite Material, Harbin Institute of Technology, Harbin, China.
authors.forename: Haiming
authors.initials: H
authors.lastname: Lv
authors.affiliation: The Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, Yantai 264005, China.
authors.forename: Jianbo
authors.initials: J
authors.lastname: Cheng
authors.affiliation: State Key Laboratory of Supramolecular Structure and Materials, Jilin University, Changchun 130012, China. Electronic address: zhaob@mail.jlu.edu.cn.
authors.forename: Bing
authors.initials: B
authors.lastname: Zhao
mesh_terms: D008958:Models, Molecular; D010636:Phenols / Q000737:chemistry*; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013438:Sulfhydryl Compounds / Q000737:chemistry*
chemical_list: C505584:4-mercaptophenol; D010636:Phenols; D013438:Sulfhydryl Compounds
keywords: 4-Mercaptophenol; DFT; FTIR; HOMO–LUMO gap; Hydrogen bond; Raman