caa a22 4500 605488436 CHVBK 20210128100455.0 cr unu---uuuuu 210128e20150201xx s 000 0 eng 10.1007/s00214-015-1614-x doi (NATIONALLICENCE)springer-10.1007/s00214-015-1614-x 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 [Elektronische Daten] [Juan Martínez, Sílvia Osuna, Miquel Solà, Alexander Voityuk] Triphenylamine-pyrrolidine-C60 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 C60 cage. Springer-Verlag Berlin Heidelberg, 2015 Fullerene dye-sensitized solar cells nationallicence Triphenylamine nationallicence Charge-transfer state nationallicence Molecular dynamics nationallicence TD-DFT nationallicence Martínez Juan Institut de Química Computacional i Catàlisi, Departament de Química, Universitat de Girona, Campus de Montilivi, 17071, Girona, Catalonia, Spain aut Osuna Sílvia Institut de Química Computacional i Catàlisi, Departament de Química, Universitat de Girona, Campus de Montilivi, 17071, Girona, Catalonia, Spain aut Solà Miquel Institut de Química Computacional i Catàlisi, Departament de Química, Universitat de Girona, Campus de Montilivi, 17071, Girona, Catalonia, Spain aut Voityuk Alexander Institut de Química Computacional i Catàlisi, Departament de Química, Universitat de Girona, Campus de Montilivi, 17071, Girona, Catalonia, Spain aut Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/2(2015-02-01), 1-7 1432-881X 134:2<1 2015 134 214 https://doi.org/10.1007/s00214-015-1614-x text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00214-015-1614-x text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Martínez Juan Institut de Química Computacional i Catàlisi, Departament de Química, Universitat de Girona, Campus de Montilivi, 17071, Girona, Catalonia, Spain aut NATIONALLICENCE 700 1- Osuna Sílvia Institut de Química Computacional i Catàlisi, Departament de Química, Universitat de Girona, Campus de Montilivi, 17071, Girona, Catalonia, Spain aut NATIONALLICENCE 700 1- Solà Miquel Institut de Química Computacional i Catàlisi, Departament de Química, Universitat de Girona, Campus de Montilivi, 17071, Girona, Catalonia, Spain aut NATIONALLICENCE 700 1- Voityuk Alexander Institut de Química Computacional i Catàlisi, Departament de Química, Universitat de Girona, Campus de Montilivi, 17071, Girona, Catalonia, Spain aut NATIONALLICENCE 773 0- Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/2(2015-02-01), 1-7 1432-881X 134:2<1 2015 134 214