Molecular structure, IR spectra of 2-mercaptobenzothiazole and 2-mercaptobenzoxazole by density functional theory and ab initio Hartree-Fock calculations.
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.
Li
Xiao-Hong
XH
College of Science, Henan University of Science and Technology, Luoyang 471003, China. lorna639@126.com
Tang
Zheng-Xin
ZX
Zhang
Xian-Zhou
XZ
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
D052160:Benzothiazoles; D001583:Benzoxazoles; D013438:Sulfhydryl Compounds; C005563:captax; D002244:Carbon; C525534:2-mercaptobenzoxazole