Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/74672
Type: Artigo de periódico
Title: Substituent effect in 1-X-decanes and 3-X-gonanes based on core-electron binding energies calculated with density-functional theory
Author: Takahata, Y
Abstract: The substituent effect in substituted n-decanes (1-X-decan), chain sigma-systems of saturated hydrocarbon, and C-3 substituted gonanes (3-X-gonane), fused ring sigma-systems, where X = H, NO2, CHO, F, CH3, Bu-t (tertiary butyl), was investigated using calculated core electron binding energies. The energies were calculated using the density-functional theory (DFT) with the Perdew-Wang 1986 exchange and the Perdew-Wang 1991 correlation functionals. A triple-zeta polarized Slater type basis set was employed. The effect of the electron withdrawing substituents, NO2, F, and CHO, is felt all the way to the end of the 10-carbon chain in 1-X-decane. Similarly, the effect of the electron withdrawing substituents is felt to the D ring carbons in 3-X-gonane. A possible explanation of the long-range effect is given. It was shown that the substituent effect was very similar, but not identical, in 1-X-decane and 3-X-gonane in quality and quantity. (C) 2013 Elsevier B.V. All rights reserved.
Subject: Substituent effect
1-X-decane
3-X-gonane
CEBE
DFT
Country: Holanda
Editor: Elsevier Science Bv
Rights: fechado
Identifier DOI: 10.1016/j.comptc.2013.09.017
Date Issue: 2013
Appears in Collections:Unicamp - Artigos e Outros Documentos

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