Abstract
Symmetry-breaking charge transfer reaction of 9,9’-bianthracene is driven exclusively by the rotational fluctuation of solvents, not including the inertial component in the solvation dynamics. Torsional motion and bond shortening during the reaction were observed.
Highlights
Symmetry-breaking charge transfer (SBCT) has been recognized as an important subject since the observation of SBCT in the photosynthetic reaction centre [1]
Time-resolved fluorescence (TF) and TF spectra (TFS) in polar solvents were obtained with 50 fs time resolution to attain accurate solvent-dependent reaction rates and nuclear coordinates responsible for the reaction, and compared with the solvation functions
Since internal coordinates of all effective fragment potential (EFP) molecules are fixed, the change of the electric field must be originated from the rotational fluctuation of the solvents
Summary
Symmetry-breaking charge transfer (SBCT) has been recognized as an important subject since the observation of SBCT in the photosynthetic reaction centre [1]. Time-resolved fluorescence (TF) and TF spectra (TFS) in polar solvents were obtained with 50 fs time resolution to attain accurate solvent-dependent reaction rates and nuclear coordinates responsible for the reaction, and compared with the solvation functions. Comprehensive excited-state quantum mechanics (QM)/effective fragment potential (EFP) molecular dynamics (MD) simulation was performed [3].
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