Figure 5. Molecular orbital energy diagram for
Zn-MOF-nitrobenzene showing the vertical electronic transitions for the
maxima absorption band at B3LYP/def2-TZVPP theoretical level
Guang‐Yue and Ke‐Li in 2018 highlight that the host-guest interaction
can be generated and that some molecular orbitals of guests appear
located between the molecular orbitals involved in the emissive state,
for that reason, radiative deactivation is blocked, resulting in the
Turn-off .57 In this sense, our results indicated that
when nitrobenzene is confined into the Zn-MOF is generates a
mixture of states of Zn-MOF and
nitrobenzene. In the Zn-MOF-nitrobenzene is observed that the
analyte-centered molecular orbital corresponds to the LUMO, while the
orbitals just above the LUMO are
orbitals located on the BYP
linker, which represent the molecular orbitals that correspond to the
emissive states in analyte-free Zn-MOF, see Figure 6.