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- W2907690047 abstract "The solvent-mediated excited-state dynamics of the COOH-functionalized Fe-carbene photosensitizer [Fe(bmicp)2]2+ (bmicp = 2,6-bis(3-methyl-imidazole-1-ylidine)-4-carboxy-pyridine) is studied by time-dependent density functional theory, as well as classical and quantum dynamics simulations. We demonstrate the crucial role of the polar acetonitrile solvent in stabilizing the metal-to-ligand charge transfer (MLCT) states of the investigated molecule using the conductor polarizable continuum model. This leads to dynamics that avoid sub-ps back electron transfer to the metal and an exceptionally long-lived 1MLCT state that does not undergo sub-ps 1MLCT → 3MLCT intersystem crossing as it is energetically isolated. We identify two components of the excited-state solvent reorganization process: an initial rotation (∼300 fs) and diffusional dynamics within the local cage surrounding the rotated solvent molecule (∼2 ps). Finally, it is found that the relaxation of the solvent only slightly affects the excited-state population dynamics of [Fe(bmicp)2]2+." @default.
- W2907690047 created "2019-01-11" @default.
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- W2907690047 date "2019-01-03" @default.
- W2907690047 modified "2023-10-16" @default.
- W2907690047 title "Theoretical Evidence of Solvent-Mediated Excited-State Dynamics in a Functionalized Iron Sensitizer" @default.
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- W2907690047 cites W2028785018 @default.
- W2907690047 cites W2030998293 @default.
- W2907690047 cites W2033642754 @default.
- W2907690047 cites W2035266068 @default.
- W2907690047 cites W2040504850 @default.
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- W2907690047 cites W2048451151 @default.
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- W2907690047 doi "https://doi.org/10.1021/acs.jpcc.8b10768" @default.
- W2907690047 hasPublicationYear "2019" @default.
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