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Proton-transfer tautomerism and enthalpies of formation of some isoquinoline derivatives.

Namazian, Mansoor; Coote, Michelle


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...[Show more]

CollectionsANU Research Publications
Date published: 2009
Type: Journal article
Source: Journal of Chemical Thermodynamics
DOI: 10.1016/j.jct.2009.06.027


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