Fig. 3: Dependence of the electronic coupling on the distance between the parallel layer linkers in the pillared-layer MOF. | Communications Chemistry

Fig. 3: Dependence of the electronic coupling on the distance between the parallel layer linkers in the pillared-layer MOF.

From: On–off conduction photoswitching in modelled spiropyran-based metal-organic frameworks

Fig. 3

Distance screening from the initially DFT optimized a Cu2(SP)2(dabco) and b Cu2(MC)2(dabco). The electronic coupling between c HOMO and d LUMO orbitals of two neighboring SP (in red) and MC (in blue) layer linkers extracted from the MOF and moved on a specific distance (center-of mass distance, COM) using Achmol code.

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