Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
7809915 | Journal of Molecular Structure | 2014 | 37 Pages |
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 â 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.
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Authors
Ana L.R. Silva, Victor M.F. Morais, Maria D.M.C. Ribeiro da Silva,