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dc.creatorRodríguez Salcedo, Jhojanis
dc.creatorVivas Reyes, Ricardo
dc.creatorZapata Rivera, Jhon Enrique
dc.date.accessioned2018-11-24T20:06:25Z
dc.date.available2018-11-24T20:06:25Z
dc.date.issued2017-03-31
dc.identifier.issn2210271X
dc.identifier.urihttp://hdl.handle.net/11323/1807
dc.description.abstractThis study describes the charge transfer mechanisms in the redox equilibrium of the molecular capacitor β-DiCC[Ni(dmit)2] by means of the DFT approach. Calculations on the DiCC and [Ni(dmit)2] fragments show that the ionic form β-DiCC+[Ni(dmit)2]- is more stable than the neutral form β-DiCC0[Ni(dmit)2]0 by 6.27 kcal/mol, in agreement with a spontaneously reversible redox (charge transfer) process, as proposed from the experiments. Time Dependent DFT calculations have been also performed for the excited states searching. A doublet excited state D8, at 40.7 kcal/mol, has been found to be consistent with a photoinduced mechanism for the redox equilibrium within β-DiCC[Ni(dmit)2]. A detailed description of the transitions, electronic structure, and charge transfer is also presented.spa
dc.language.isoengeng
dc.publisherComputational and Theoretical Chemistryeng
dc.rightsAtribución – No comercial – Compartir igualeng
dc.subjectCharge transfereng
dc.subjectMolecular photoconductoreng
dc.subjectReversible capacitoreng
dc.subjectTD-DFTeng
dc.titleCharacterization of charge transfer mechanisms in the molecular capacitor β-DiCC[Ni(dmit)2] using TD-DFT methodseng
dc.typeArticleeng
dc.identifier.doihttps://doi.org/10.1016/j.comptc.2017.03.043


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