Particularly Strong C-h Center Dot Center Dot Center Dot Pi Interactions Between Benzene And All-cis 1,2,3,4,5,6-hexafluorocyclohexane

dc.creatorCormanich
dc.creatorRodrigo A.; Keddie
dc.creatorNeil S.; Rittner
dc.creatorRoberto; O'Hagan
dc.creatorDavid; Buehl
dc.creatorMichael
dc.date2015
dc.date2016-06-07T13:22:39Z
dc.date2016-06-07T13:22:39Z
dc.date.accessioned2018-03-29T01:42:14Z
dc.date.available2018-03-29T01:42:14Z
dc.identifier
dc.identifierParticularly 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.
dc.identifier1463-9076
dc.identifierWOS:000364639700003
dc.identifier10.1039/c5cp04537a
dc.identifierhttp://pubs.rsc.org/en/Content/ArticleLanding/2015/CP/C5CP04537A#!divAbstract
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/243234
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1306932
dc.descriptionConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.descriptionFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.descriptionWe 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.
dc.description17
dc.description44
dc.description
dc.description29475
dc.description29478
dc.descriptionConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.descriptionFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.descriptionRoyal Society
dc.descriptionConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.descriptionFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.descriptionFAPESP [2011/01170-1, 2014/25903-6]
dc.description
dc.description
dc.description
dc.languageen
dc.publisherROYAL SOC CHEMISTRY
dc.publisher
dc.publisherCAMBRIDGE
dc.relationPHYSICAL CHEMISTRY CHEMICAL PHYSICS
dc.rightsaberto
dc.sourceWOS
dc.subjectTheoretical Determination
dc.subjectInteraction Energies
dc.subjectCh/pi Interaction
dc.subjectHydrogen-bond
dc.subjectCyclohexane
dc.subjectWater
dc.titleParticularly Strong C-h Center Dot Center Dot Center Dot Pi Interactions Between Benzene And All-cis 1,2,3,4,5,6-hexafluorocyclohexane
dc.typeArtículos de revistas


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