What Is Its Real Existing Form?——Theoretical and Experimental Studies on 2-Mercaptobenzothiazole  

作　　者：建方方 赵朴素 白正帅 张栏 

机构地区：[1]New Materials & Function Coordination Chemistry Laboratory, Qingdao University of Science and Technology

出　　处：《Chinese Journal of Structural Chemistry》2006年第3期271-278,共8页结构化学（英文）

基　　金：This work was supported by the Natural Science Foundation of Shandong Province (No.Y2002B06)

摘　　要：The geometry of 2-mercaptobenzothiazole （MBT） and its tautomeric form of benzothiazole-2-thione are optimized at B3LYP/6-311 G＊＊ and HF/6-311 G＊＊ levels, respectively. The crystal structure of benzothiazole-2-thione and its FFIR spectra are also obtained. From the calculated 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 benzothiazole-2-thione are optimized at B3LYP/6-311 G＊＊ and HF/6-311 G＊＊ levels, respectively. The crystal structure of benzothiazole-2-thione and its FFIR spectra are also obtained. From the calculated 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.

关 键 词：2-MERCAPTOBENZOTHIAZOLE tautomeric form crystal structure ab initio calculation 

分 类 号：O621.25[理学—有机化学]