Computational Details
According to Zhong-Min (2014)34⁠ and Lu (2019)22⁠ from the point of view of the molecular orbitals, MOFs can be treated as discrete molecular systems. This fact is especially applicable in LMOFs based on d10 metal, due that they present narrow band gaps energies and highly localized electronic states.35 The LMOF understudy is formed by molecular units of [Zn2(OBA)4] (OBA=4,4’-oxybis (benzoic acid)) linked together forming two-dimensional (2D) networks where the ligand 4,4’-bipyridine (BYP) acts as linker between the [Zn2(OBA)4] units of two adjacent layers, to get a highly porous three-dimensional (3D) network. Therefore, in our system model, the structure was truncated to one node and six linkers [Zn2(OBA)4(BYP)2], which we will refer to as Zn-MOF (see Figure 1). The truncated structural proposal has been previously used to describe the electronic structure, photophysical and catalytic properties in MOFs, where theoretical results have shown excellent agreement with the experimental data.36 37 3839