Substituent effect in 1-X-decanes and 3-X-gonanes based on core-electron binding energies calculated with density-functional theory

dc.creatorTakahata, Y
dc.date2013
dc.date42309
dc.date2014-07-30T20:06:49Z
dc.date2015-11-26T17:52:56Z
dc.date2014-07-30T20:06:49Z
dc.date2015-11-26T17:52:56Z
dc.date.accessioned2018-03-29T00:36:28Z
dc.date.available2018-03-29T00:36:28Z
dc.identifierComputational And Theoretical Chemistry. Elsevier Science Bv, v. 1024, n. 9, n. 14, 2013.
dc.identifier2210-271X
dc.identifier1872-7999
dc.identifierWOS:000327110600002
dc.identifier10.1016/j.comptc.2013.09.017
dc.identifierhttp://www.repositorio.unicamp.br/jspui/handle/REPOSIP/74672
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/74672
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1290389
dc.descriptionThe 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.
dc.description1024
dc.description9
dc.description14
dc.descriptionFundacao de Amparo a Pesquisa do Estado de Amazonas (FAPEAM)
dc.languageen
dc.publisherElsevier Science Bv
dc.publisherAmsterdam
dc.publisherHolanda
dc.relationComputational And Theoretical Chemistry
dc.relationComput. Theor. Chem.
dc.rightsfechado
dc.rightshttp://www.elsevier.com/about/open-access/open-access-policies/article-posting-policy
dc.sourceWeb of Science
dc.subjectSubstituent effect
dc.subject1-X-decane
dc.subject3-X-gonane
dc.subjectCEBE
dc.subjectDFT
dc.subjectIonization Energies
dc.subjectAccurate
dc.subjectSteroids
dc.titleSubstituent effect in 1-X-decanes and 3-X-gonanes based on core-electron binding energies calculated with density-functional theory
dc.typeArtículos de revistas


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