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dc.contributor.authorBadía-Domínguez, Irene
dc.contributor.authorSakamaki, D
dc.contributor.authorSeki, S.
dc.contributor.authorHartl, F.
dc.contributor.authorLópez-Navarrete, Juan Teodomiro 
dc.contributor.authorHernández-Jolín, Víctor 
dc.contributor.authorRuíz-Delgado, María del Carmen 
dc.contributor.authorHongxiang, Li
dc.date.accessioned2019-01-16T10:03:52Z
dc.date.available2019-01-16T10:03:52Z
dc.date.created2019
dc.date.issued2019-01-16
dc.identifier.urihttps://hdl.handle.net/10630/17143
dc.description.abstractπ-Conjugated biradical compounds, featuring unique unsaturated valences and radical centers in the ground state, are fundamentally important for understanding the nature of chemical bonds and have potential applications in material science. [1] Recently, it has been demonstrated that several -conjugated mono- and biradicals systems form long strain -bonds between two unpaired electrons resulting in macrocyclic or staircase oligomers or polymers by self-assembly processes. [2] Therefore, these materials are potential building blocks for dynamic covalent chemistry (DCC) since the aggregates can be formed or broken upon soft external stimuli. For instance, 2,7-dicyanomethylene-9-(2-ethylhexyl)carbazole biradical (p-Cz-alkyl in Figure 1) reversibly converts upon soft stimuli (temperature, pressure, light) to a cyclophane tetramer as a result from the formation (or bond cleavage) of long C-C single bonds.[3] Here, we present an experimental and theoretical study in order to investigate how the N-substitution and the change from para- to meta-dicyanomethylene substitution on carbazole-based biradicals affects their biradical character and thus, their tendency to act as useful motifs for DCC (see Figure 1).en_US
dc.description.sponsorshipUniversidad de Málaga. Campus de Excelencia Internacional Andalucía Techen_US
dc.language.isoengen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/*
dc.subjectCiclofanosen_US
dc.subject.otherDft calculationsen_US
dc.subject.otherCarbazoleen_US
dc.subject.otherRaman spectroscopyen_US
dc.titleImpact of the dicyanomethylene substitution position on the cyclophane macrocycle formation in carbazole-based biradicalsen_US
dc.typeinfo:eu-repo/semantics/conferenceObjecten_US
dc.centroFacultad de Cienciasen_US
dc.relation.eventtitleComputing π-Conjugated Compoundsen_US
dc.relation.eventplaceValenciaen_US
dc.relation.eventdate31 de enero 2019en_US
dc.rights.ccAttribution-NonCommercial-NoDerivatives 4.0 Internacional*


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