Abstract
In order to investigate the molecular geometry, structural analysis of the title compound ( 4a) was carried out by single crystal X-ray diffraction. Tautomeric properties and conformations were investigated by semi-empirical (AM1) and ab initio quantum mechanical (RHF/6-31G) calculations. The compound prefers thione tautomer in the solid state. On the other hand, semiempirical calculations show that in the gas phase the thiol tautomer is energetically favored in most cases.
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