Energetic and structural study of bisphenols.
We 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.
Instituto de Quı́mica-Fı́sica "Rocasolano", CSIC , Serrano 119, 28006 Madrid, Spain.
Juan Z
JZ
Dávalos
Rebeca
R
Herrero
José C S
JC
Costa
Luís M N B F
LM
Santos
Joel F
JF
Liebman
D015394:Molecular Structure; D010636:Phenols / Q000737:chemistry*; D011789:Quantum Theory; D013816:Thermodynamics
D010636:Phenols