Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/243234
Type: Artigo de periódico
Title: Particularly Strong C-h Center Dot Center Dot Center Dot Pi Interactions Between Benzene And All-cis 1,2,3,4,5,6-hexafluorocyclohexane
Author: Cormanich
Rodrigo A.; Keddie
Neil S.; Rittner
Roberto; O'Hagan
David; Buehl
Michael
Abstract: We present the first high-level ab initio benchmark study of the interaction energy between fluorocyclohexanes and benzene. These compounds form CH center dot center dot center dot pi interactions with aromatic solvents which causes notable shielding of the axial cyclohexane protons. For the recently synthesised all-cis 1,2,3,4,5,6-hexafluorocyclohexane the interaction energy with benzene amounts to -7.9 kcal mol(-1) and -6.4 kcal mol(-1) at the MP2 and SCS-MP2 levels, respectively (extrapolated to the complete basis set limit), which according to dispersion-corrected density functional calculations, is largely due to dispersion.
Subject: Theoretical Determination
Interaction Energies
Ch/pi Interaction
Hydrogen-bond
Cyclohexane
Water
Country: CAMBRIDGE
Editor: ROYAL SOC CHEMISTRY
Citation: Particularly Strong C-h Center Dot Center Dot Center Dot Pi Interactions Between Benzene And All-cis 1,2,3,4,5,6-hexafluorocyclohexane. Royal Soc Chemistry, v. 17, p. 29475-29478 2015.
Rights: aberto
Identifier DOI: 10.1039/c5cp04537a
Address: http://pubs.rsc.org/en/Content/ArticleLanding/2015/CP/C5CP04537A#!divAbstract
Date Issue: 2015
Appears in Collections:Unicamp - Artigos e Outros Documentos

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