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In recent work from this group (J. H. Klein et al. J. Am. Chem. Soc.  2015 , 137, 11011), the magnetic field dependent charge recombination kinetics in donor/Ir-complex/acceptor triads has been determined with outstanding accuracy and reproducibility. The field-dependent kinetics has been analyzed in terms of a classical reaction scheme including the field-independent rate parameters of singlet recombination (rate constant  k  S ) and S/T 0  mixing (rate constant  k  ST0 ) and the field-dependent rate constant  k ±( B ) connecting central and outer Zeeman levels. In the present work, the extraction of  k ± from the experimental data is more precisely defined and the appearance of a “coherent” and “incoherent” regime of spin motion in a double log plot of  k ± vs.  B  is confirmed. The experimental decay curves have been reproduced by a full quantum dynamical model based on the stochastic Liouville equation, which was solved numerically, taking into account isotropic hyperfine coupling with five nuclear spins (1 N on donor radical, 4 H on acceptor radical) and anisotropic hyperfine coupling with the nitrogen nucleus at the donor radical. The results of the quantum calculations serve as a rigorous basis of interpreting the classical parameter  k ±. Furthermore, it is demonstrated that the incoherent part of spin motion is essential for a full understanding of the charge recombination kinetics even in the “coherent” regime.

The Quantum Dynamical Basis of a Classical Kinetic Scheme Describing Coherent and Incoherent Regimes of Radical Pair Recombination