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

Date

2009

Authors

Namazian, Mansoor
Coote, Michelle

Journal Title

Journal ISSN

Volume Title

Publisher

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.

Description

Keywords

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

Citation

Source

Journal of Chemical Thermodynamics

Type

Journal article

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Restricted until

2037-12-31