Inter- And Intramolecular Cf Center Dot Center Dot Center Dot C=o Interactions On Aliphatic And Cyclohexane Carbonyl Derivatives

dc.creatorCormanich
dc.creatorRodrigo A.; Rittner
dc.creatorRoberto; O'Hagan
dc.creatorDavid; Buehl
dc.creatorMichael
dc.date2016-Jan
dc.date2016-06-07T13:34:38Z
dc.date2016-06-07T13:34:38Z
dc.date.accessioned2018-03-29T01:50:14Z
dc.date.available2018-03-29T01:50:14Z
dc.identifier
dc.identifierInter- And Intramolecular Cf Center Dot Center Dot Center Dot C=o Interactions On Aliphatic And Cyclohexane Carbonyl Derivatives. Wiley-blackwell, v. 37, p. 25-33 Jan-2016.
dc.identifier0192-8651
dc.identifierWOS:000367383400004
dc.identifier10.1002/jcc.23918
dc.identifierhttp://onlinelibrary.wiley.com/doi/10.1002/jcc.23918/abstract
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/243951
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1307649
dc.descriptionConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.descriptionFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.descriptionWeak inter- and intra-molecular C delta+ F delta- center dot center dot center dot C delta+=O delta- interactions were theoretically evaluated in 4 different sets of compounds at different theoretical levels. Intermolecular CH3F center dot center dot center dot C=O interactions were stabilizing by about 1 kcal mol(-1) for various carbonyl containing functional groups. Intramolecular CF center dot center dot center dot C=O interactions were also detected in aliphatic and fluorinated cyclohexane carbonyl derivatives. However, the stabilization provided by intramolecular CF center dot center dot center dot C=O interactions was not enough to govern the conformational preferences of compounds 2-4. (C) 2015 Wiley Periodicals, Inc.
dc.description37
dc.description1
dc.description
dc.description25
dc.description33
dc.descriptionConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.descriptionFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.description[2014/25903-6]
dc.descriptionConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.descriptionFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.description
dc.description
dc.description
dc.languageen
dc.publisherWILEY-BLACKWELL
dc.publisher
dc.publisherHOBOKEN
dc.relationJOURNAL OF COMPUTATIONAL CHEMISTRY
dc.rightsfechado
dc.sourceWOS
dc.subjectHydrogen-bond
dc.subjectOrganic Fluorine
dc.subjectOrganofluorine Chemistry
dc.subjectMedicinal Chemistry
dc.subjectActive-site
dc.subjectDensity
dc.subjectDft
dc.titleInter- And Intramolecular Cf Center Dot Center Dot Center Dot C=o Interactions On Aliphatic And Cyclohexane Carbonyl Derivatives
dc.typeArtículos de revistas


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