【摘 要】
：
The geometry of 2-mercaptobenzothiazole (MBT) and its tautomeric form of benzo- thiazole-2-thione are optimized at B3LYP/6-311G** and HF/6-311G** levels, respec
【机 构】
：
New Materials & Function Coordination Chemistry Laboratory Qingdao University of Science and Techno
论文部分内容阅读
The geometry of 2-mercaptobenzothiazole (MBT) and its tautomeric form of benzo- thiazole-2-thione are optimized at B3LYP/6-311G** and HF/6-311G** levels, respectively. The crystal structure of benzothiazole-2-thione and its FTIR spectra are also obtained. From the calcu- lated and experimental data, it can be concluded that in gas-phase and solid-state, the real existing form of 2-mercaptobenzothiazole is the thione-form of MBT.
The geometry of 2-mercaptobenzothiazole (MBT) and its tautomeric form of benzo-thiazole-2-thione are optimized at B3LYP / 6-311G ** and HF / 6-311G ** levels, respectively. The crystal structure of benzothiazole-2 -thione and its FTIR spectra are also obtained. From the calcu- lated and experimental data, it can be concluded that in gas-phase and solid-state, the real existing form of 2-mercaptobenzothiazole is the thione-form of MBT.
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