Gas-phase acidity, bond dissociation energy and enthalpy of formation of Fluorine-Substituted Benzenes: A theoretical study
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]
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|Source:||Journal of Fluorine Chemistry|
|01_Namazian_Gas-phase_acidity,_bond_2009.pdf||288.24 kB||Adobe PDF||Request a copy|
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