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Energetic and structural study of bisphenols

AutorDávalos, J.Z. ; Herrero, Rebeca ; Costa, J.C.S.; Santos, L.M.N.B.F.; Liebman, J. F.
Fecha de publicación2014
EditorAmerican Chemical Society
CitaciónThe journal of physical chemistry, A, Molecules, spectroscopy, kinetics, environment & general theory 118: 3705- 3709 (2014)
ResumenWe have studied thermochemical, thermophysical and structural properties of bisphenols A, E, F, and AP. In particular, the standard enthalpies of sublimation and the standard enthalpies of formation in the gas phase at 298.15 K for all these species were experimentally determined. A computational study, through M05-2X density functional theory, of the various species shed light on structural effects and further confirmed, by means of the isodesmic reaction scheme, the excellent consistency of the experimental results. Our results reflect also the fact that energetic substituent effects are transferable from diphenylalkanes to bisphenols. © 2014 American Chemical Society.
URIhttp://hdl.handle.net/10261/167647
Identificadoresdoi: 10.1021/jp503567c
issn: 1520-5215
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