Article ID Journal Published Year Pages File Type
7809915 Journal of Molecular Structure 2014 37 Pages PDF
Abstract
The gas-phase enthalpies of formation of the title compounds, 2-benzothiazolinone and its enol form 2-hydroxybenzothiazole, were estimated computationally from high-level ab initio molecular orbital calculations at the G3(MP2)//B3LYP level of theory. The computed value for the keto form compares very well with the experimental result obtained in this work. The hydroxy ↔ oxo tautomerism of the title compounds was explored in this work as it may be relevant to their ability to occur as different polymorphic forms.
Related Topics
Physical Sciences and Engineering Chemistry Organic Chemistry
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