Molecular structure, IR spectra of 2-mercaptobenzothiazole and 2-mercaptobenzoxazole by density functional theory and ab initio Hartree-Fock calculations

作者：Li Xiao Hong^*; Tang Zheng Xin; Zhang Xian Zhou

来源：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy , 2009, 74(1): 168-173.

DOI：10.1016/j.saa.2009.05.026

• 2-Mercaptobenzothiazole
• 2-Mercaptobenzoxazole
• Vibrational spectra
• HF ab initio calculation
• DFT

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.

• 出版日期2009-9-15
• 单位河南师范大学; 河南大学