Molecular orbital calculations for sulphur-nitrogen heterocycles. I. The 3-hydroxyisothiazole system

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Abstract
LCAO-SCF calculations of various types have been performed for 3-hydroxy-isothiazole and related species. A perturbation analysis has shown that the values assigned to some of the semi-empirical parameters affect the results to a greater extent than has been supposed. Some of the chemical properties can be rationalized on the basis of these calculations.