{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Zobel JP"],"funding":["Deutsche Forschungsgemeinschaft"],"pagination":["1668"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC9968007"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["28(4)"],"pubmed_abstract":["The introduction of strong-field ligands can enable luminescence in first-row transition-metal complexes. In this way, earth-abundant near-infrared emitters can be obtained using early 3d metals. A prime example is the molecular ruby [Cr(ddpd)<sub>2</sub>]<sup>3+</sup> (ddpd = N,N'-dimethyl-N,N'-dipyridin-2-ylpyridine-2,6-diamine) that can achieve high phosphorescence quantum yields at room temperature in aqueous solution. To understand these remarkable properties, here, we simulate its photodynamics in water using trajectory surface hopping on linear vibronic coupling potentials parametrized from multiconfigurational CASSCF/CASPT2 calculations. We find that after excitation to the second absorption band, a relaxation cascade through metal-centered states occurs. After an initial back-and-"],"journal":["Molecules (Basel, Switzerland)"],"pubmed_title":["Photodynamics of the Molecular Ruby [Cr(ddpd)<sub>2</sub>]<sup>3</sup>."],"pmcid":["PMC9968007"],"funding_grant_id":["GO 1059/8-2"],"pubmed_authors":["Radatz H","Zobel JP","Gonzalez L"],"additional_accession":[]},"is_claimable":false,"name":"Photodynamics of the Molecular Ruby [Cr(ddpd)<sub>2</sub>]<sup>3</sup>.","description":"The introduction of strong-field ligands can enable luminescence in first-row transition-metal complexes. In this way, earth-abundant near-infrared emitters can be obtained using early 3d metals. A prime example is the molecular ruby [Cr(ddpd)<sub>2</sub>]<sup>3+</sup> (ddpd = N,N'-dimethyl-N,N'-dipyridin-2-ylpyridine-2,6-diamine) that can achieve high phosphorescence quantum yields at room temperature in aqueous solution. To understand these remarkable properties, here, we simulate its photodynamics in water using trajectory surface hopping on linear vibronic coupling potentials parametrized from multiconfigurational CASSCF/CASPT2 calculations. We find that after excitation to the second absorption band, a relaxation cascade through metal-centered states occurs. After an initial back-and-","dates":{"release":"2023-01-01T00:00:00Z","publication":"2023 Feb","modification":"2025-04-20T00:20:43.909Z","creation":"2025-02-18T23:57:31.062Z"},"accession":"S-EPMC9968007","cross_references":{"pubmed":["36838661"],"doi":["10.3390/molecules28041668"]}}