title: Vibrational spectroscopy and density functional theory study of 3-[4,5-dimethyl-2-thiazolyl]-2,5-diphenyl-2H-tetrazolium bromide.
abstract: In this work, the structural parameters of the title molecule (MTT) have been obtained at the B3LYP/6-311++G(**) level of theory. The two phenyl rings and the two heterocyclic rings are found in four different planes. The tetrazolium ring was connected with other three rings and their distances are also different in decrease order of 1.461 Å (from tetrazolium ring to carbon connected phenyl)>1.445 Å (from tetrazolium ring to nitrogen connected phenyl)>1.425 Å (from tetrazolium ring to thiazolyl ring). Fourier transform infrared (FTIR) and Raman spectra of the compound were 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. The calculated vibrational frequencies were in good agreement with the experimental values. In addition, the UV-Vis spectra were obtained experimentally and theoretically. Considering the effect of the PCM modelling error, the calculated absorbance peaks obtained at the B3LYP/6-311++G(**) level were also in good agreement with the experimental values. The HOMO-LUMO gap was predicted to be 1.83 eV at the 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: Zhu
authors.initials: Z
authors.lastname: Mao
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: D001965:Bromides / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D011789:Quantum Theory; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013778:Tetrazolium Salts / Q000737:chemistry*; D014732:Vibration
chemical_list: C000598529:3-(4,5-dimethyl-2-thiazolyl)-2,5-diphenyl-2H-tetrazolium bromide; D001965:Bromides; D013778:Tetrazolium Salts
keywords: 3-[4,5-Dimethyl-2-thiazolyl]-2,5-diphenyl-2H-tetrazolium bromide; DFT; FTIR; Raman; UV–Vis spectrum