Electronic supporting information to Galazzo et al. - Origin of the pH dependency of EPR parameters: The case of a protonatable nitroxide in aqueous solution

(Dataset) Snapshots from AIMD simulations of 2,2,3,4,5,5-hexamethylimidazolidin-1-oxyl in its neutral (HMI) and protonated form (HMIH+) in water with corresponding calculated EPR parameters (g-tensor and 14N hyperfine coupling constant A) using the following solvation methods: Vertically desolvated (VD) structures containing just HMI. HMI with an explicit second solvation shell (SSS) taken from AIMD. HMI with the explicit second solvation shell and an additional EC-RISM background (EC-RISM).

HMI with the explicit second solvation shell and an additional QM/MM backround (QM/MM). For EC-RISM and QM/MM the point charges necessary to reproduce the EPR calculation are included. Optimized structures and corresponding energies for diastereomers of HMIH+ that validate the simulated diastereomer as the main diastereomer of HMIH+ are included.