Proton-transfer tautomerism and enthalpies of formation of some isoquinoline derivatives |
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Authors: | Mansoor Namazian Michelle L. Coote |
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Affiliation: | ARC Centre of Excellence for Free-Radical Chemistry and Biotechnology, Research School of Chemistry, Australian National University, Canberra ACT 0200, Australia |
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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: | Enthalpy of formation Isoquinoline G3 Tautomerism |
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