Fig. 3. (a) DFT-computed local Cu environment in two 8MR ZCuOH minima. (b) Individual and aggregate Cu–O distance histograms collected over 150 ps of 300 K AIMD. Inset indicates percent time spent in each minimum. (c) TD-DFT-computed UV-Vis spectra of two ZCuOH minima, color-coded by (a). (d) UV-Vis spectra averaged over 1 (green), 10 (yellow), 25 (orange), 100 (blue), 200 (red), and 400 (black) snapshots equally spaced in time along the 150 ps trajectory.
