Energetic and Structural Study of Bisphenols

• Tipo: Artigo em Revista Científica Internacional
• Data: 2014

Autores

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

Revista

Título: Journal of Physical Chemistry A

Vol. 118

Páginas: 3705-3709

ISSN: 1089-5639

Editora: American Chemical Society

Indexação

ISI Web of Knowledge - 8 Citações

Scopus - 8 Citações

Classificação Científica

FOS: Ciências exactas e naturais > Química

Outras Informações

ID Authenticus: 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.

Idioma: Inglês

Tipo (Avaliação Docente): Científica

Nº de páginas: 5