In this context, an analysis via the NOCV approach can provide useful information on the channels of charge transfer between the fragments. While it is true that both systems the interaction energy have weak the covalent character, the NOCV analysis revealed that the interaction host-guest involves a charge transfer or donor-acceptor interactions. As observed in Figure 8, the plots of NOCV deformation density (ρ) for Zn-MOF-analyte systems are can be identified of the deformation density channel between the host and guest. These charge density accumulations describe intermolecular interaction, between the BPY linker of Zn-MOF and analyte. Taking into account that the coupled Zn-MOF-nitrobenzene system, generates that the orbitals localized on the BPY linkers appear just above the LUMO orbital (totally located on the of nitrobenzene), it may be possible to occur intermolecular PET from Zn-MOF to nitrobenzene.