Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/57896
Type: Artigo de periódico
Title: Theoretical investigation of the reducing capacity of sodium borohydride and sodium acetoxyborohydride derivatives
Author: Machado, MA
Braga, ACH
Custodio, R
Abstract: The reducing capacity of sodium borohydride and its acetoxy derivatives was studied. Density functional theory using four different functionals were used to investigate the enthalpies, charges and molecular structures of four distinct reactions associated with hydride release. The theoretical results in the gas phase reinforce the experimental observations that the acetoxyborohydride derivative reducing capacities are a consequence of both the inductive electron-withdrawing ability of the acetoxy group and the steric bulk surrounding the B-H bond. The electron acceptor effect of the acetoxy group provided a linear relation between the boron GAPT charges and the enthalpy necessary to remove the hydride from sodium borohydride, justifying the smaller or even nonexistent reductor capacity of more substituted borohydrides. (c) 2006 Elsevier BV.. All rights reserved.
Subject: borohydride
acetoxyborohydride
density functional theory
enthalpy
substituent effect
reduction efficiency
Country: Holanda
Editor: Elsevier Science Bv
Rights: fechado
Identifier DOI: 10.1016/j.theochem.2006.09.001
Date Issue: 2007
Appears in Collections:Unicamp - Artigos e Outros Documentos

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