Stability of tautomers of 2-mercaptothiazole and 2-hydroxythiazole was investigated with reaction energies calculated by density functional theory in other to predict degradation of a kind of benzothiazoles such as 2-mercaptobenzothiazole and 2-hydrox...
Stability of tautomers of 2-mercaptothiazole and 2-hydroxythiazole was investigated with reaction energies calculated by density functional theory in other to predict degradation of a kind of benzothiazoles such as 2-mercaptobenzothiazole and 2-hydroxybenzothiazole.
Single point geometric structures have been established for the starting material structure, homodimer (or heterodimer) and products as tautomers. The result was that thiazoline-2-thione, a tautomer, was energetically more stable than the corresponding thiol as known generally. It was expected that their high stabilities were not always in agreement with their poor degradation because of the catalytic factors such as naturally occurring acid, base, metallic ions and so on.