Gas-phase acidity, bond dissociation energy and enthalpy of formation of Fluorine-Substituted Benzenes: A theoretical study
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Namazian, Mansoor; Coote, Michelle
Description
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]
Collections | ANU Research Publications |
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Date published: | 2009 |
Type: | Journal article |
URI: | http://hdl.handle.net/1885/56423 |
Source: | Journal of Fluorine Chemistry |
DOI: | 10.1016/j.jfluchem.2009.04.003 |
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