Fig. 4. Geometric characterization of ICs using the ground-state distributions of (a) carbon–carbon methine bridge bonds adjacent to the imidazolinone (rI) and phenolate (rP) rings and (b) dihedral angles associated with imidazolinone (ϕI) and phenolate (ϕP) twisting. Red indicates data for ICs sampled from a gas-phase harmonic Wigner distribution at 300 K. Blue indicates data for ICs sampled from aqueous QM/MM-MD simulations at 300 K (via a Boltzmann sampling procedure).
