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dc.creatorHadad C.Z.spa
dc.creatorJenkins S.spa
dc.creatorFlorez E.spa
dc.date.accessioned2015-10-09T13:17:50Z
dc.date.available2015-10-09T13:17:50Z
dc.date.created2015spa
dc.identifier.issn219606spa
dc.identifier.urihttp://hdl.handle.net/11407/1354
dc.description.abstractAs a result of a configurational space search done to explain the experimental evidence of transient specific solvation of singlet fluorocarbene amide with tetrahydrofuran, we found that the most stable structures consist in a group in which each oxygen of two tetrahydrofuran molecules act as electron donor to its respective empty p-orbital lobe of the carbene carbon atom, located at each side of the carbene molecular plane. This kind of species, which to our knowledge has not been reported before, explains very well the particular experimental characteristics observed for the transient solvation of this system. We postulate that the simultaneous interaction to both p-orbital lobes seems to confer a special stability to the solvation complexes, because this situation moves away the systems from the proximity of the corresponding transition states for the ylide products. Additionally, we present an analysis of other solvation complexes and a study of the nature of the involved interactions.eng
dc.language.isoengspa
dc.publisherAmerican Institute of Physics Inc.spa
dc.relation.isversionofhttp://scitation.aip.org/content/aip/journal/jcp/142/9/10.1063/1.4913568spa
dc.rightsinfo:eu-repo/semantics/restrictedAccessspa
dc.sourceScopusspa
dc.typeArticlespa
dc.typeinfo:eu-repo/semantics/articlespa
dc.rights.accessRightsinfo:eu-repo/semantics/restrictedAccessspa
dc.contributor.affiliationGrupo de Química-Física Teórica, Instituto de Química, Universidad de Antioquia, Medellín, Colombiaspa
dc.contributor.affiliationCollege of Chemistry and Chemical Engineering, Hunan Normal University, Changsha, Hunan, Chinaspa
dc.contributor.affiliationDepartamento de Ciencias Básicas, Universidad de Medellín, Carrera 87 No 30-65, Medellín, Colombiaspa
dc.identifier.doi10.1063/1.4913568spa
dc.subject.keywordCarboneng
dc.subject.keywordComplexationeng
dc.subject.keywordMolecular oxygeneng
dc.subject.keywordOrganic compoundseng
dc.subject.keywordConfigurational spaceseng
dc.subject.keywordExperimental characteristicseng
dc.subject.keywordExperimental evidenceeng
dc.subject.keywordMolecular planeseng
dc.subject.keywordSolvation complexeng
dc.subject.keywordSpecific solvationeng
dc.subject.keywordStable structureseng
dc.subject.keywordTransition stateeng
dc.subject.keywordSolvationeng
dc.relation.ispartofenJournal of Chemical Physics, 3 de marzo 2015, volume 142, issue 9eng
dc.title.englishUnusual solvation through both p-orbital lobes of a carbene carboneng


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