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Gas-phase acidity, bond dissociation energy and enthalpy of formation of Fluorine-Substituted Benzenes: A theoretical study

Namazian, Mansoor; Coote, Michelle


A variety of theoretical methods have been used to study the gas-phase acidity of benzene and its eleven fluorine-substituted derivatives: fluorobenzene, three isomers of difluorobenezene, three isomers of trifluorobenzene, three isomers of tetrafluorobenzene and 1,2,3,4,5-pentafluorobenzene. The high-level ab initio methods, G3//B3-LYP and CBS-QB3, are shown to reproduce experimental data to within an average of 1.9 and 1.4 kcal mol-1, respectively. Of the lower-cost methods studied, M05-2X...[Show more]

CollectionsANU Research Publications
Date published: 2009
Type: Journal article
Source: Journal of Fluorine Chemistry
DOI: 10.1016/j.jfluchem.2009.04.003


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