Fig. 6. Energy landscape of dacdc and DUT-163.
a Energy landscape in 3 dimensions (a) and a 2D projection (b) of ground state S0 and excited state S1 and S2 of H4dacdc as a function of dN-N. Crossing points and potential energy trajectories are marked as cones and dashed lines, respectively. Ligand conformations are given for the op and cp state. c–e Energy landscape at different loadings of MP at 300 K as contour plots of DUT-163 (c) and DUT-163* (d) as a function of unit cell volume normalized to the energy of the op state; e 2D energy diagram for selected loadings of the op and cp state for DUT-163 and DUT-163* including transition barriers. Trajectories in D for contraction without and with NGA transition is indicated as black and white lines, respectively.