Energetic and Structural Study of Bisphenols

• Type: Article in International Scientific Journal
• Date: 2014

Authors

Juan Z Davalos (Author) Other; Rebeca Herrero (Author) Other; Costa, JCS (Author) Other; Luis M N B F Santos (Author) FCUP; Joel F Liebman (Author) Other

Journal

Title: Journal of Physical Chemistry A

Vol. 118

Pages: 3705-3709

ISSN: 1089-5639

Publisher: American Chemical Society

Indexing

ISI Web of Knowledge - 8 Citations

Scopus - 8 Citations

Scientific classification

FOS: Natural sciences > Chemical sciences

Other information

Authenticus ID: P-009-DR1

DOI: 10.1021/jp503567c

Abstract (EN): 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.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 5