A DFT study of the second-order nonlinear optical properties of [22]smaragdyrin-BF2-NiII porphyrin fused hybrids

Nonlinear optical response of four [22]smaragdyrin-BF₂ (S)-Ni^II porphyrin (P) fused hybrids were explored by using DFT at CAM-B3LYP/6–31 + G(d)/SDD level of theory. We choose two types of hybrids, SP and PSP fused hybrids, for our study. Calculations indicate that these fused hybrids might be promising candidates for NLO materials based on considerable static and dynamic hyper-Rayleigh scattering (HRS) hyperpolarizability. The PSP fused hybrids possess larger first hyperpolarizabilities values compared to SP hybrids. Further analysis of hyperpolarizability density reveals the nature of the large first hyperpolarizability of the PSP fused hybrids. For all compounds, HRS hyperpolarizability at λ = 1907 nm is higher than the static value. After the interpretation of dipolar and octupolar character of β_HRS, these hybrids show the high dipolar character.