Molecular structure, IR spectra of 2-mercaptobenzothiazole and 2-mercaptobenzoxazole by density functional theory and ab initio Hartree–Fock calculations |
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Authors: | Xiao-Hong Li Zheng-Xin Tang Xian-Zhou Zhang |
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Affiliation: | aCollege of Science, Henan University of Science and Technology, Luoyang 471003, China;bCollege of Physics and Information Engineering, Henan Normal University, Xinxiang 453007, China |
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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, C7H5NS2) and 2-mercaptobenzoxazole (MBO, C7H5NOS) 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. |
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Keywords: | 2-Mercaptobenzothiazole 2-Mercaptobenzoxazole Vibrational spectra HF ab initio calculation DFT |
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