biostudies-literature00590Unknown14(16)Limosani FIn this research, we investigated the second-order nonlinear optical (NLO) properties of multicomponent hybrid materials formed by meso-tetraphenylporphyrin P (both as free base and ZnII complex), carrying in 2 or 2,12 β-pyrrolic position an electron donor ferrocene (Fc), and/or an electron acceptor fullerene (C60) moiety, connected to the porphyrin core via an ethynyl or an ethynylphenyl spacer. We measured the NLO response by the electric-field-induced second-harmonic generation (EFISH) technique in CH2Cl2 solution with a 1907 nm incident wavelength, recording for all the investigated compounds unexpected negative values of μβ1907. Since density functional theory (DFT) calculations evidenced for P-Fc dyads almost null ground state dipole moments and very low values for P-C60 dyads and Fc-P-C60 triads, our EFISH results suggested a significant contribution to γEFISH of the purely electronic cubic term γ(-2ω; ω, ω, 0), which prevails on the quadratic dipolar orientational one μβ(-2ω; ω, ω)/5kT, as confirmed by computational evidence.Materials (Basel, Switzerland)4404https://www.ebi.ac.uk/biostudies/studies/S-EPMC8401996biostudies-literatureNonlinear Optical Properties of Porphyrin, Fullerene and Ferrocene Hybrid Materials.PMC8401996Tessore FLimosani FDi Carlo GForni ATagliatesta P59falseNonlinear Optical Properties of Porphyrin, Fullerene and Ferrocene Hybrid Materials.In this research, we investigated the second-order nonlinear optical (NLO) properties of multicomponent hybrid materials formed by meso-tetraphenylporphyrin P (both as free base and ZnII complex), carrying in 2 or 2,12 β-pyrrolic position an electron donor ferrocene (Fc), and/or an electron acceptor fullerene (C60) moiety, connected to the porphyrin core via an ethynyl or an ethynylphenyl spacer. We measured the NLO response by the electric-field-induced second-harmonic generation (EFISH) technique in CH2Cl2 solution with a 1907 nm incident wavelength, recording for all the investigated compounds unexpected negative values of μβ1907. Since density functional theory (DFT) calculations evidenced for P-Fc dyads almost null ground state dipole moments and very low values for P-C60 dyads and Fc-P-C60 triads, our EFISH results suggested a significant contribution to γEFISH of the purely electronic cubic term γ(-2ω; ω, ω, 0), which prevails on the quadratic dipolar orientational one μβ(-2ω; ω, ω)/5kT, as confirmed by computational evidence.2021-01-01T00:00:00Z2021 Aug2024-11-13T23:01:20.491Z2022-02-11T10:02:30.738ZS-EPMC84019963444293010.3390/ma14164404