Fig. 5: Electronic coupling between linkers.
From: On–off conduction photoswitching in modelled spiropyran-based metal-organic frameworks
The time evolution of the electronic coupling between HOMO and LUMO orbitals of SP (red) and MC (blue) linkers at 298 K, see labels. a Direct coupling calculated between neighboring linkers extracted from Cu2(SP)2(dabco) and Cu2(MC)2(dabco), see extracted pair of molecules in blue circles in Fig. 4. b Comparison of direct coupling between SP linkers and the total electronic coupling with superexchange-like process (defined in Eq. 7) between MC linkers (shown in orange circles in Fig. 4).
