Manifestation of g-tensor anisotropy in the quantum beats of spin-correlated radical ion pairs

Magnetic Resonance Characteristics of Negative Polarons in Neat Poly(3-hexyl-thiophene)

“…Now, consider the TR MFE curves obtained for the neat rr-P3HT (Figure b). The theoretical model that was used for the simulation was reported previously . As mentioned above, this model is oversimplified because it is based on the assumption that there is no correlation between the orientations of the g -tensor’s principal axes for recombining polarons.…”

“…A particular example of the spin dynamics, for which spin exchange, HFC, and spin−lattice relaxation are neglected, is shown in Figure 2a. The calculations were performed using a model suggested recently by Borovkov et al 18 An important feature of this model that should be kept in mind is neglecting possible correlations between the orientations of the principal axes of the g-tensors of recombining spin-correlated species. In crystalline regions of conjugated polymers, such approximation does not seem to work well because negative and positive polarons can be located on similarly oriented polymer chains.…”

“…The theoretical model that was used for the simulation was reported previously. 18 As mentioned above, this model is oversimplified because it is based on the assumption that there is no correlation between the orientations of the g-tensor's principal axes for recombining polarons. Additionally, the axes' orientation is assumed to remain the same with time.…”

Probing an Isolated Conjugated Polymer Molecule with Radiation-Generated Spin-Correlated Polaron Pairs

“…The TR MFE curve for the doped PVC can be satisfactorily simulated using the model proposed earlier to account for anisotropic Zeeman interactions. Figure shows the modeling results for a radical pair composed of partners, for which HFCs are negligible and the principal components of the g -tensor are (2.0012; 2.0023; 20032) for a positive polaron and (2.0023; 2.0023; 2.0060) for its counterion.…”

“…Experimental (noisy line and circles) and calculated (smooth line) curves of the I B ( t )/ I 0 ( t ) ratios for PVC doped with 0.1% w/w P3HT-rra ( M w ≈ 57 kDa) or for pristine P3HT-rra (circles) at 293 K, B = 1.8 T. The simulation was performed for a radical pair composed of partners, for which the principal components of the g -tensor were (2.0012; 2.0023; 20032) and (2.0023; 2.0023; 2.0060) using the model developed in ref . The contribution of unaveraged HFCs to the singlet–triplet transitions is neglected, and the phase paramagnetic relaxation time of the pair is T 2 = 14 ns at θ = 0.13.…”