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Type: Artigo de periódico
Title: Intermolecular interactions and formation of the hydration sphere in phosphonic acid model systems as an approach to the description of vinyl phosphonic acid based polymers
Author: Pereira, RP
Felisberti, MI
Rocco, AM
Abstract: Molecular model systems based on propyl phosphonic acid (ppa) were studied by means of density functional theory calculations in order to describe the acid-acid interaction and the formation of the hydration sphere. The formation of ppa dimers is reported and the energetic difference between two dimer structures is presented. The hydration sphere of ppa was represented by model systems ppa(H2O)(n), for which the system with n = 4 formed the first hydration sphere (h(1)), while n = 7 can be considered a good approximation to the complete inner hydration sphere around the phosphonic acid group. The study of the ppa-H+ (H2O)(n) model systems showed an interesting structural behavior comparatively to the ppa(H2O)(n) systems. The protonated acids exhibited equivalent phosphorous-oxygen bonds and a general molecular structure is proposed to represent these protonated species. (c) 2005 Elsevier Ltd. All rights reserved.
Subject: phosphonic acid
hydration sphere
DFT calculations
Country: Inglaterra
Editor: Elsevier Sci Ltd
Rights: fechado
Identifier DOI: 10.1016/j.polymer.2005.12.034
Date Issue: 2006
Appears in Collections:Unicamp - Artigos e Outros Documentos

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