Proton-transfer tautomerism and enthalpies of formation of some isoquinoline derivatives.
Date
2009
Authors
Namazian, Mansoor
Coote, Michelle
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Academic Press
Abstract
Ab initio molecular orbital theory has been used to calculate enthalpies of formation of the keto tautomers of 1-hydroxyisoquinoline, 5-hydroxyisoquinoline, and 1,5-dihydroxyisoquinoline. The high-level composite method G3//B3LYP has been used for this study, and the results have been compared with available experimental values. The keto tautomer is more favourable for 1-hydroxyisoquinoline and 1,5-dihydroxyisoquinoline, and the experimental enthalpies of formation are in better agreement with the theoretical enthalpies of formation of the keto forms.
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Keywords: Ab initio molecular orbital theory; Composite method; Enthalpies of formation; Enthalpy of formation; Experimental values; G3; Isoquinoline; Isoquinolines; Tautomerism; Molecular orbitals; Proton transfer; Enthalpy Enthalpy of formation; G3; Isoquinoline; Tautomerism
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Journal of Chemical Thermodynamics
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Journal article
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2037-12-31
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