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Calculation of the enthalpies of formation and proton affinities of some isoquinoline derivatives

Namazian, Mansoor; Coote, Michelle


Ab initio molecular orbital theory has been used to calculate enthalpies of formation of isoquinoline, 1-hydroxyisoquinoline, 5-hydroxyisoquinoline, and 1,5-dihydroxyisoquinoline as well as some pyridine and quinoline derivatives. The proton affinities of the four isoquinoline derivatives were also obtained. The high-level composite methods G3(MP2), G3(MP2)//B3LYP, G3//B3LYP, and CBS-QB3 have been used for this study, and the results have been compared with available experimental values. For...[Show more]

CollectionsANU Research Publications
Date published: 2008
Type: Journal article
Source: Journal of Chemical Thermodynamics
DOI: 10.1016/j.jct.2008.07.007


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