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

Mansoor Namazian, Michelle L. Coote

Research output: Contribution to journalArticlepeer-review

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.

Original languageEnglish
Pages (from-to)1446-1448
Number of pages3
JournalJournal of Chemical Thermodynamics
Volume41
Issue number12
DOIs
Publication statusPublished - Dec 2009
Externally publishedYes

Keywords

  • Enthalpy of formation
  • G3
  • Isoquinoline
  • Tautomerism

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