Trajectories used for Tailoring Charge Transfer Kinetics in Organic Radical Batteries

Trajectories, which are discussed in our work "Tailored Charge Transfer Kinetics in Organic Radical Batteries - A Joint Synthetic-Theoretical Approach"

The trajectories were obtained by linearly interpolating in internal coordinates (LIICs) of the relaxed ground state species of molecules A to F, where the charge is either localized on the thiophene backbone (B) or the TEMPO moiety (T1 and T2). Thereby, the program suite pysisyphus (Steinmetzer et. al. 2021) was used to obtain the LIICs. Endpoints represent the fully optimized redox species. The trajectories were used to calculate the intramolecular charge transfer reactions.

Trajectories of the following charge transfer reactions are uploaded:

1. AB→AT1 (ABtAT1.trj)

2. AB→AT2 (ABtAT2.trj)

3. BB→BT1 (BBtBT1.trj)

4. BB→BT2 (BBtBT2.trj)

5. CB→CT1 (CBtCT1.trj)

6. CB→CT2 (CBtCT2.trj)

7. DB→DT1 (DBtDT1.trj)

8. DB→DT2 (DBtDT2.trj)

9. EB→ET (EBtET.trj)

10. FB→FT (FBtFT.trj)