{ "dc.contributor.author": "Stasyuk, Anton J." , "dc.contributor.author": "Stasyuk, Olga A." , "dc.contributor.author": "Solà i Puig, Miquel" , "dc.contributor.author": "Voityuk, Alexander A." , "dc.date.accessioned": "2020-11-23T11:25:44Z" , "dc.date.available": "2020-11-23T11:25:45Z" , "dc.date.issued": "2020-10-15" , "dc.identifier.issn": "1359-7345" , "dc.identifier.uri": "http://hdl.handle.net/10256/18666" , "dc.description.abstract": "Recently synthesized porphyrin-cycloparaphenylene (ZnP-[10]CPP) junction is a powerful platform to develop useful organic photovoltaic devices. In this work, we computationally study photoinduced electron transfer processes in the supramolecular complex ZnP-[10]CPP⊃C60 and its Li+-doped derivative. The most striking finding is charge separation (CS) bands in ZnP-[10]CPP⊃Li+@C60 with opposite responses to solvent polarity. Besides CS that demonstrate a bathochromic shift, there exist CS transitions showing a rarely observed hypsochromic shift. The rates of energy transfer, electron transfer, and charge recombination in the supramolecular complexes are computed by using the semi-classical approach. These estimates suggest that the both types of CS states can be efficiently populated in polar media by decay of locally excited states" , "dc.description.sponsorship": "We are grateful for financial support from the Spanish MINECO (Network RED2018-102815-T, project CTQ2017‐85341‐P, and Juan de la Cierva formación contract FJCI‐2016‐29448 to A.J.S. and FJCI‐2017‐ 32757 to O.A.S.) and the Catalan DIUE (2017SGR39)" , "dc.format.extent": "8 p." , "dc.format.mimetype": "application/pdf" , "dc.language.iso": "eng" , "dc.publisher": "ACS Publications" , "dc.relation": "info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/CTQ2017-85341-P/ES/AVANCES EN LA REACTIVIDAD DE FULLERENOS Y NANOTUBOS: ESTUDIOS TEORICO-EXPERIMENTALES DE CICLACIONES CATALIZADAS POR METALES DE TRANSICION/" , "dc.relation.isformatof": "Versió postprint del document publicat a: https://doi.org/10.1021/acs.jpcb.0c05204" , "dc.relation.ispartof": "© Journal of Physical Chemistry B, 2020, vol. 124, núm. 41, p. 9095–9102" , "dc.relation.ispartofseries": "Articles publicats (D-Q)" , "dc.rights": "Tots els drets reservat" , "dc.subject": "Fotoquímica" , "dc.subject": "Transferència de càrrega" , "dc.subject": "Photochemistry" , "dc.subject": "Charge transfer" , "dc.subject": "Nanotubs" , "dc.subject": "Nanotubes" , "dc.title": "Electron Transfer in Li+-doped Zn-porphyrin-[10]CPP⊃Fullerene Junction: Charge-separated Bands with Opposite Response to Polar Environment" , "dc.type": "info:eu-repo/semantics/article" , "dc.rights.accessRights": "info:eu-repo/semantics/openAccess" , "dc.embargo.lift": "2021-10-15T00:00:00Z" , "dc.embargo.terms": "2021-10-15T00:00:00Z" , "dc.date.embargoEndDate": "info:eu-repo/date/embargoEnd/2021-10-15" , "dc.type.version": "info:eu-repo/semantics/acceptedVersion" , "dc.type.version": "peer-reviewed" , "dc.identifier.doi": "https://doi.org/10.1021/acs.jpcb.0c05204" , "dc.identifier.idgrec": "032183" , "dc.contributor.funder": "Ministerio de Economía y Competitividad (Espanya)" , "dc.relation.FundingProgramme": "Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016" , "dc.relation.ProjectAcronym": "AVANCES EN LA REACTIVIDAD DE FULLERENOS Y NANOTUBOS: ESTUDIOS TEORICO-EXPERIMENTALES DE CICLACIONES CATALIZADAS POR METALES DE TRANSICION" , "dc.identifier.eissn": "1364-548X" }