Computational data for
Odella, E.; Wadsworth, B. L.; Mora, S. J.; Goings, J. J.; Huynh, M. T.; Gust, D.; Moore, T. A.; Moore, G. F.; Hammes-Schiffer, S.; Moore, A. L. Proton-Coupled Electron Transfer Drives Long-Range Proton Translocation in Bioinspired Systems. J. Am. Chem. Soc. 2019. https://doi.org/10.1021/jacs.9b06978.
ab initio electrochemical calculations on mono-, di-, and tri-BIP cyclohexylimines for bioinspired proton relays
Using scale=0.9631 to fit triBIP E4PT C=NH+ stretch to experiment
amide-monoBIP is not a cyclohexyl substituent, but included as a reference for the overall oxidation. unsub-monoBIP is not a cyclohexyl substituent, but included as a reference for the overall oxidation.