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oai:recercat.cat:10256/103602024-06-18T13:49:01Zcom_2072_452955com_2072_2054col_2072_453073

Extent of charge separation and exciton delocalization for electronically excited states in a triphenylamine-C60 donor–acceptor conjugate: a combined molecular dynamics and TD-DFT study Martínez López, Juan Pablo Osuna Oliveras, Sílvia Solà i Puig, Miquel Voityuk, Alexander A. Ministerio de Ciencia e Innovación (Espanya) Transferència de càrrega Charge transfer Ful·lerens Fullerenes Dinàmica molecular Molecular dynamics Funcional de densitat, Teoria del Density functionals Triphenylamine-pyrrolidine-C-60 is a potential material to construct high-efficient dye-sensitized solar cells. A combined molecular dynamics and time-dependent density functional theory study has been carried out to analyze charge separation and exciton delocalization in excited states of two constitutional isomers of this compound. Insight into the intrinsic structure of the excited states is provided. The presence of states with a hybrid excitonic and charge-transfer character is suggested to promote the direct charge separation process by excitation, which could have a significant impact on the efficiency of the light-harvesting species. A greater amount of such hybrid states is found at short distances between the triphenylamine fragment and the C-60 cage This work has been supported by the Ministerio de Economia y Competitividad (MINECO) of Spain (Projects CTQ2011-26573, CTQ2011-23156/BQU, and CTQ2011-25086) and the Generalitat de Catalunya (Project Number 2014SGR931, Xarxa de Referencia en Quimica Teorica i Computacional, and ICREA Academia 2009 prize for MS). JPM acknowledges CONACYT for his PhD fellowship (Register/Application Number 217067/312543) and SO the Spanish MINECO for Juan de la Cierva contract and European community for FP7-PEOPLE-2013-CIG-630978 project info:eu-repo/date/embargoEnd/2026-01-01 info:eu-repo/date/embargoEnd/2026-01-01 2015 info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion http://hdl.handle.net/10256/10360 http://hdl.handle.net/10256/10360 eng info:eu-repo/semantics/altIdentifier/doi/10.1007/s00214-015-1614-x info:eu-repo/semantics/altIdentifier/issn/1432-881X info:eu-repo/semantics/altIdentifier/eissn/1432-2234 info:eu-repo/grantAgreement/MICINN//CTQ2011-26573/ES/MODELIZACION QUIMICO CUANTICA DE FOTOQUIMICA Y TRANSFERENCIA ELECTRONICA: SISTEMAS GRANDES, EFECTOS COLECTIVOS Y CONTROL OPTICO/ info:eu-repo/grantAgreement/MICINN//CTQ2011-23156/ES/AVANCES EN CATALISIS Y AROMATICIDAD/ info:eu-repo/grantAgreement/MICINN//CTQ2011-25086/ES/MODELIZACION MULTIESCALAR EN (BIO)QUIMICA/ AGAUR/2009-2014/2009 SGR-931 info:eu-repo/grantAgreement/EC/FP7/630978/EU/Computational Exploration of Directed Evolution rules for tuning enzymatic activities/DIREVENZYME Tots els drets reservats info:eu-repo/semantics/embargoedAccess application/pdf Springer Verlag © Theoretical Chemistry Accounts, 2015, vol. 134, núm. 1, p. 12 Articles publicats (D-Q)