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