Please use this identifier to cite or link to this item: http://hdl.handle.net/10216/93525
Author(s): Juan Z Davalos
Andres Guerrero
Rebeca Herrero
Pilar Jimenez
Antonio Chana
Jose Luis M Abboud
Carlos F R A C Lima
Luis M N B F Santos
Alexsandre F Lago
Title: Neutral, Ion Gas-Phase Energetics and Structural Properties of Hydroxybenzophenones
Issue Date: 2010
Abstract: We have carried out a study of the energetics, structural, and physical properties of o-, m-, and p-hydroxybenzophenone neutral molecules, C(13)H(10)O(2), and their corresponding anions. In particular, the standard enthalpies of formation in the gas phase at 298.15 K for all of these species were determined. A reliable experimental estimation of the enthalpy associated with intramolecular hydrogen bonding in chelated species was experimentally obtained. The gas-phase acidities (GA) of benzophenones, substituted phenols, and several aliphatic alcohols are compared with the corresponding aqueous acidities (pK(a)), covering a range of 278 kJ.mol(-1) in GA and 11.4 in pK(a). A computational study of the various species shed light on structural effects and further confirmed the self-consistency of the experimental results.
Subject: Química
Chemical sciences
URI: http://hdl.handle.net/10216/93525
Document Type: Artigo em Revista Científica Internacional
Rights: restrictedAccess
Appears in Collections:FCUP - Artigo em Revista Científica Internacional

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