Version 1
: Received: 29 August 2024 / Approved: 30 August 2024 / Online: 30 August 2024 (04:57:55 CEST)
How to cite:
Farcas, A.-A.; Bende, A. Nature of Charge Transfer Effects in Complexes of Dopamine Derivatives Adsorbed on Graphene-Type Nanostructures. Preprints2024, 2024082214. https://doi.org/10.20944/preprints202408.2214.v1
Farcas, A.-A.; Bende, A. Nature of Charge Transfer Effects in Complexes of Dopamine Derivatives Adsorbed on Graphene-Type Nanostructures. Preprints 2024, 2024082214. https://doi.org/10.20944/preprints202408.2214.v1
Farcas, A.-A.; Bende, A. Nature of Charge Transfer Effects in Complexes of Dopamine Derivatives Adsorbed on Graphene-Type Nanostructures. Preprints2024, 2024082214. https://doi.org/10.20944/preprints202408.2214.v1
APA Style
Farcas, A. A., & Bende, A. (2024). Nature of Charge Transfer Effects in Complexes of Dopamine Derivatives Adsorbed on Graphene-Type Nanostructures. Preprints. https://doi.org/10.20944/preprints202408.2214.v1
Chicago/Turabian Style
Farcas, A. and Attila Bende. 2024 "Nature of Charge Transfer Effects in Complexes of Dopamine Derivatives Adsorbed on Graphene-Type Nanostructures" Preprints. https://doi.org/10.20944/preprints202408.2214.v1
Abstract
Continuing the investigation already started (See Farcaş, A.-A.; Bende, A. PCCP 2024, 26, 14937), the light absorption and charge-transfer properties of the dopamine (DA), dopamine zwitterion (called as dopamine-semi-quinone or DsQ) and dopamine-o-quinone (DoQ) adsorbed on the graphene nanoparticle surface have been investigated using the ground state and linear-response time-dependent density functional theories, considering the B97X-D3BJ/def2-TZVPP level of theory. In terms of the strength of molecular adsorption on the surface, the DsQ form has 50 % higher binding energy than that for the DA or DoQ cases (-20.24 kcal/mol vs. -30.41 kcal/mol). The results obtained for electronically excited states and UV-Vis absorption spectra show that the photochemical behavior of DsQ is more similar to DA than that observed for DoQ. Of the three systems analyzed, the DsQ-based complex showed the most active CT phenomenon, both in terms of the number of CT-like states and the amount of charge transferred. Of the first thirty electronically excited states computed for the DsQ case, eleven are purely CT-type and nine are mixed CT and localized (or Frenkel) excitations. By varying the adsorption distance between the molecule and the surface vertically, the amount of charge transfer obtained for DA decreases significantly as the distance increases, for DoQ it remains stable, while for DsQ there are states for which little change is observed, while for others there is a significant change. Furthermore, the mechanistic compilation of the electron orbital diagrams of the individual components cannot describe in detail the nature of the excitations inside the complex.
Copyright:
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
