Effect of External Electric Fields in the Charge Transfer Rates of Donor-Acceptor Dyads: A Straightforward Computational Evaluation
We present a straightforward and low-cost computational protocol to estimate the variation of the charge transfer rate constant, kCT, in a molecular donor-acceptor caused by external electric field. The proposed protocol allows also to determine the strength and direction of the field that maximizes...
| Autores: | , , , |
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| Tipo de documento: | artigo |
| Estado: | Versão publicada |
| Data de publicação: | 2023 |
| País: | España |
| Recursos: | Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya) |
| Repositório: | Recercat. Dipósit de la Recerca de Catalunya |
| OAI Identifier: | oai:recercat.cat:10256/23178 |
| Acesso em linha: | http://hdl.handle.net/10256/23178 |
| Access Level: | Acceso aberto |
| Palavra-chave: | Transferència de càrrega Charge transfer |
| Resumo: | We present a straightforward and low-cost computational protocol to estimate the variation of the charge transfer rate constant, kCT, in a molecular donor-acceptor caused by external electric field. The proposed protocol allows also to determine the strength and direction of the field that maximizes the kCT. The application of this external electric field results in up to a > 4000-fold increase in the kCT for one of the systems studied. Our method allows the identification of field-induced charge-transfer processes that would not occur without the perturbation caused by an external electric field. In addition, the proposed protocol can be used to predict the effect on the kCT due to the presence of charged functional groups, which may allow to improve the rational design of more efficient donor-acceptor dyads |
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