Frontier orbitals with electron densities involved in the low-lying charge-transfer transition responsible for the molecular NLO response of H2L and [Ni(L)(MePhCHNH2)]

September 13, 2024

• Title:       

  Frontier orbitals with electron densities involved in the low-lying charge-transfer transition responsible for the molecular NLO response  of H2L and [Ni(L)(MePhCHNH2)]

• Image Source:

  Synthesis, crystal structures, and nonlinear optical (nlo) properties of new schiff-base nickel(ll) complexes. toward a new type of molecular switch?

• Mark:

  Figure 5

• Associated context:

  These orbitals are shown in Figure 5.  A charge transfer is evidenced, with 43.7% of the electron density located on the dimethylaminophenyl moieties at the HOMO level and 48.9% of the electron density located on the maleonitrile counterpart at the LUMO level. This accounts for the optical nonlinearity of the ligand unambiguous-only.