Utilize este identificador para referenciar este registo: http://hdl.handle.net/10451/21667
Título: Substituent effects on O-H and S-H bond dissociation enthalpies of disubstituted phenols and thiophenols
Autor: dos Santos, Daniel J. V. A.
Newton, Ana S.
Bernardino, Raul
Guedes, Rita C.
Palavras-chave: Chemistry, Physical
Mathematics, Interdisciplinary Applications
Physics, Atomic, Molecular & Chemical
Data: 2008
Editora: JOHN WILEY & SONS INC
Citação: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. - Vol. 108, n. 4 (2008), p. 754-761
Resumo: The O-H and S-H homolytic bond dissociation enthalpies of a set of disubstituted phenols and thiophenols (NH2, OH, CH3, Cl, CF3, and NO2) have been computed by a density functional theory procedure with the 6-311++G(d,p) basis set. A very good agreement between our results and available experimental ones is observed. The effect of substituents on structure, charges and BDEs are investigated and their correlation with Hammett parameters is studied. (c) 2007 Wiley Periodicals, Inc.
URI: http://hdl.handle.net/10451/21667
DOI: http://dx.doi.org/10.1002/qua.21522
ISSN: 0020-7608
Aparece nas colecções:FF - Produção Científica 2000-2009

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