Theoretical study of geometric, optical, nonlinear optical, UV-Vis spectra and phosphorescence properties of iridium(III) complexes based on 5-nitro-2-(2′,4′-difluorophenyl)pyridyl

摘要: In this work, we studied the structural, optical, nonlinear optical properties , absorption spectra and phosphorescence of four cyclometalated heteroleptic iridium complexes [Ir(dFNppy)2(PPh3)L] with dFNppy = 5-nitro-2-(2′,4′-difluorophenylpyridyl, PPh3 = triphenylphosphine, L = Cl− (1), NCS− (2), NCO− (3) N3− (4) using DFT TD-DFT methods. The electronic geometrical structures S0 T1 have been compared. Experimental bands were assigned on basis natural transition orbitales, a good agreement experience has obtained. Phosphorescence wavelengths calculated vertical adiabatic Further, linear (mean polarizability $$\left\langle \alpha \right\rangle$$, anisotropy $$\left| \right|$$), static first hyperpolarizabilities electric-field-induced second harmonic generation $$\beta_{//} \left( { - 2\omega ;\omega ,\omega } \right)$$ hyper-Rayleigh scattering (HRS) hyperpolarizability $$\beta_{\text{HRS}} \right)$$), depolarization ratio DR these are by PBE0 functional in order to understand properties. Higher $$(\alpha )$$ $$(\beta It is also observed an inverse correlation between predicted β value HOMO–LUMO energy difference (Δe).