Fig. 4: Dynamics of linkers in the MOF.
From: On–off conduction photoswitching in modelled spiropyran-based metal-organic frameworks
Vibrational flexibility of the layer linkers in (a) Cu2(SP)2(dabco) and (b) Cu2(MC)2(dabco). Due to its rigidity, the SP linkers interact only on a relatively large distances, of e.g. 8.6 Å, while the MC linkers form various π···π interactions pairs and channels. The parallel neighboring linkers, separated by the pillar linker, as depicted in the dashed circles, were extracted from the MOF MD trajectories and used for the calculation of the electronic coupling matrix elements depicted in Fig. 5. Linkers extracted for direct electronic coupling and electronic coupling via the superexchange-like mechanism are marked inside the blue- and orange-colored circles, respectively.
