biostudies-literatureFarcas AARomanian Ministry of Research, Innovation and Digitization (MCID)10522https://www.ebi.ac.uk/biostudies/studies/S-EPMC11477014biostudies-literatureUnknown25(19)Continuing the investigation started for dopamine (DA) and dopamine-o-quinone (DoQ) (see, the light absorption and charge transfer properties of the dopamine zwitterion (called dopamine-semiquinone or DsQ) adsorbed on the graphene nanoparticle surface is investigated using the ground state and linear-response time-dependent density functional theories, considering the ωB97X-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 found in our previous work 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 International journal of molecular sciencesNature of Charge Transfer Effects in Complexes of Dopamine Derivatives Adsorbed on Graphene-Type Nanostructures.PMC11477014PN 23 24 01 02Farcas AABende AfalseNature of Charge Transfer Effects in Complexes of Dopamine Derivatives Adsorbed on Graphene-Type Nanostructures.Continuing the investigation started for dopamine (DA) and dopamine-o-quinone (DoQ) (see, the light absorption and charge transfer properties of the dopamine zwitterion (called dopamine-semiquinone or DsQ) adsorbed on the graphene nanoparticle surface is investigated using the ground state and linear-response time-dependent density functional theories, considering the ωB97X-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 found in our previous work 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 2024-01-01T00:00:00Z2024 Sep2025-04-06T23:24:29.276Z2025-04-06T23:24:29.276ZS-EPMC114770143940885110.3390/ijms251910522