{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Farcas AA"],"funding":["Romanian Ministry of Research, Innovation and Digitization (MCID)"],"pagination":["10522"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC11477014"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["25(19)"],"pubmed_abstract":["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 "],"journal":["International journal of molecular sciences"],"pubmed_title":["Nature of Charge Transfer Effects in Complexes of Dopamine Derivatives Adsorbed on Graphene-Type Nanostructures."],"pmcid":["PMC11477014"],"funding_grant_id":["PN 23 24 01 02"],"pubmed_authors":["Farcas AA","Bende A"],"additional_accession":[]},"is_claimable":false,"name":"Nature of Charge Transfer Effects in Complexes of Dopamine Derivatives Adsorbed on Graphene-Type Nanostructures.","description":"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 ","dates":{"release":"2024-01-01T00:00:00Z","publication":"2024 Sep","modification":"2025-04-06T23:24:29.276Z","creation":"2025-04-06T23:24:29.276Z"},"accession":"S-EPMC11477014","cross_references":{"pubmed":["39408851"],"doi":["10.3390/ijms251910522"]}}