Characterization of charge transfer mechanisms in the molecular capacitor β-DiCC[Ni(dmit)2] using TD-DFT methods

This 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.

• Autores: Rodríguez Salcedo, Jhojanis; Vivas Reyes, Ricardo; Zapata Rivera, Jhon Enrique
• Tipo de recurso: Article of journal
• Fecha de publicación: 2017
• Institución: Corporación Universidad de la Costa
• Repositorio: REDICUC - Repositorio CUC
• Idioma: eng
• OAI Identifier: oai:repositorio.cuc.edu.co:11323/1807
• Acceso en línea: https://hdl.handle.net/11323/1807; https://doi.org/10.1016/j.comptc.2017.03.043; https://repositorio.cuc.edu.co/
• Palabra clave: Charge transfer; Molecular photoconductor; Reversible capacitor; TD-DFT
• Rights: openAccess
• License: Atribución – No comercial – Compartir igual