title: Molecular structure, IR spectra of 2-mercaptobenzothiazole and 2-mercaptobenzoxazole by density functional theory and ab initio Hartree-Fock calculations.
abstract: Quantum chemistry calculations have been performed using Gaussian03 program to compute optimized geometry, harmonic vibrational frequency along with intensities in IR and Raman spectra and atomic charges at RHF/6-31+G*, B3LYP/6-31+G* and B3LYP/6-31++G* levels for 2-mercaptobenzothiazole (MBT, C(7)H(5)NS(2)) and 2-mercaptobenzoxazole (MBO, C(7)H(5)NOS) in the ground state. The scaled harmonic vibrational frequencies have been compared with experimental FT-IR and FT-Raman spectra. The results show that the scaled theoretical vibrational frequencies is very good agreement with the experimental values. A detailed interpretation of the infrared and Raman spectra of 2-mercaptobenzothiazole and 2-mercaptobenzoxazole was reported. Comparison of calculated spectra with the experimental spectra provides important information about the ability of the computational method to describe the vibrational modes.
authors: College of Science, Henan University of Science and Technology, Luoyang 471003, China. lorna639@126.com
authors: Xiao-Hong
authors: XH
authors: Li
authors: Zheng-Xin
authors: ZX
authors: Tang
authors: Xian-Zhou
authors: XZ
authors: Zhang
mesh_terms: D052160:Benzothiazoles / Q000737:chemistry*; D001583:Benzoxazoles / Q000737:chemistry*; D002244:Carbon / Q000737:chemistry; D006860:Hydrogen Bonding; D008954:Models, Biological; D008956:Models, Chemical; D008968:Molecular Conformation; D015394:Molecular Structure; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013438:Sulfhydryl Compounds / Q000737:chemistry*; D014732:Vibration
chemical_list: D052160:Benzothiazoles; D001583:Benzoxazoles; D013438:Sulfhydryl Compounds; C005563:captax; D002244:Carbon; C525534:2-mercaptobenzoxazole