Frontier orbitals with electron densities involved in the low-lying charge-transfer transition responsible for the molecular NLO response of [Ni(HL)(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 [Ni(HL)(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 7

• Associated context:

  This leads to an enhanced â value of 30.3 × 10-30 cm5 esu-1 (Table 4). As observed for H2L, the  ZINDO data indicate that â2L dominates the nonlinearity  (Table 4) with an intense HOMO f LUMO-based transition being responsible for 44% of the effect. These similarities are illustrated further by the description of the frontier orbitals in Figure 7.