A bis-salicylaldiminato Schiff base and its zinc complex as new highly fluorescent red dopants for high performance organic electroluminescence devices

This paper presents some copper(II) complexes of salen analogues in which the two salicylaldehyde moieties carry different (electron donor, D, and acceptor, A) substituents in position 5, producing a push−pull charge asymmetry. The X-ray structures of some compounds show the presence of pairs of stacked molecules with head-to-tail intermolecular associations. The geometries of all complexes have been optimized through density functional theory (DFT) studies, which have shown that a major influence on the coordination bond lengths is given by the presence of the electron acceptor NO2 group. Such an influence operates mainly on the Cu−phenolato bonds:  elongation of the Cu−O distance of the 5-nitrosalicylaldehyde moiety, with a concomitant decrease of the other Cu−O distance; the Cu−N bonds are less affected. The D groups have only a minor influence. The nonlinear optical responses, μgβvec, of some molecules have been determined by EFISH measurements, and the βvec values have been obtained using the DFT-cal...

Copper(II) complexes of salen analogues with two differently substituted (push-pull) salicylaldehyde moieties. A study on the modulation of electronic asymmetry and nonlinear optical properties

The synthesis, spectroscopic and structural characterization, linear and nonlinear optical properties, as well as the electrochemical behavior of a series of robust neutral binuclear M[Fc-C(O)CH=C(CH(3))N-X-N=CH-(2-O,5-R-C(6)H(3))] (M = Ni (4), Cu (5), X = o-C(6)H(4), R = H; M = Ni (9), X = CH(2)CH(2), R = OH), and their corresponding ionic trinuclear [M{Fc-C(O)CH=C(CH(3))N-X-N=CH-(eta(6)-2-O,5-R-C(6)H(3))RuCp*}][PF(6)] (6, 7, 10), M[ONNO]-type unsymmetrical Salophen and salen complexes featuring ferrocenyl (Fc) donor and the mixed sandwich acceptor [Cp*Ru(eta(6)- salicylidene)](+) as a push-pull moiety are reported in this paper (Fc = CpFe(eta(5)-C(5)H(4)); Cp = eta(5)-C(5)H(5); Cp* = eta(5)-C(5)Me(5)). The single-crystal X-ray structure of the bimetallic iron-nickel derivative 4 indicates a bowed structure of the unsymmetrical Schiff base skeleton. The Ni(II) ion is tetracoordinated in a square planar environment, with two nitrogen atoms and two oxygen atoms as donors. The new metalloligand [Fc-C(O)CH=C(CH(3))N(H)CH(2)CH(2)N=CH-(2,5-(OH)(2)C(6)H(3))] (8) obtained from the Schiff base condensation of 2,5-dihydroxobenzaldehyde with the half-unit precursor, Fc-C(O)CH=C(CH(3))N(H)CH(2)CH(2)NH(2) (2), is reported with its crystal structure showing partial delocalization of the heteroconjugated [O-C-C-C-N] frameworks with a dihedral angle between the respective planes of 60.76 degrees. Second order nonlinear optical (NLO) measurements were achieved using the Harmonic Light Scattering technique to probe the role of the M[ONNO] chromophores and of the pi-complexation of the salicylidene ring in the nonlinearity. All the complexes exhibit a second-order nonlinear response increasing with the nuclearity, the hyperpolarizability (beta) value of the trinuclear complex 10 being 1.5 time larger than that of the metalloligand 8 (beta = 155 x 10(-30) esu). A rationalization of the structural, electronic, and redox properties of the title compounds is provided, based on a theoretical investigation at the density functional theory (DFT) level. Their UV-visible spectra has been assigned with the help of time-dependent (TD) DFT calculations. They are dominated by LMCT, MLCT, and pi-pi* transitions.

/pdf/synthesis-spectral-structural-second-order-nonlinear-optical-fiu4lzsm5r.pdf

Synthesis, Spectral, Structural, Second-Order Nonlinear Optical Properties and Theoretical Studies On New Organometallic Donor−Acceptor Substituted Nickel(II) and Copper(II) Unsymmetrical Schiff-Base Complexes

Coordination and organometallic complexes with second-order nonlinear optical (NLO) properties have attracted increasing attention as potential molecular building block materials for optical communications, optical data processing and storage, or electrooptical devices In particular, they can offer additional flexibility, when compared to organic chromophores, due to the presence of metal–ligand charge-transfer transitions, usually at relatively low-energy and of high intensity, tunable by virtue of the nature, oxidation state, and coordination sphere of the metal center This chapter presents an overview of the main classes of second-order NLO coordination and organometallic complexes with various ligands such as substituted amines, pyridines, stilbazoles, chelating ligands (bipyridines, phenanthrolines, terpyridines, Schiff bases), alkynyl, vinylidene, and cyclometallated ligands, macrocyclic ligands (porphyrins and phthalocyanines), metallocene derivatives, and chromophores with two metal centers The coverage, mainly from 2000 up to now, is focused on NLO properties measured at molecular level from solution studies, as well as on NLO properties of bulk materials

Coordination and Organometallic Complexes as Second-Order Nonlinear Optical Molecular Materials

Second-order nonlinear optics in coordination chemistry: An open door towards multi-functional materials and molecular switches

A new ligand (H2LOH) obtained from the Schiff base condensation of 4-(diethylamino)salicylaldehyde with 1,3-diamino-2-propanol is reported, which yields two different copper(II) complexes: CuLOH and Cu2LO(AcO). Crystal data are as follows. CuLOH*EtOH: monoclinic, P2(1)/n, a = 17.810(2) A, b = 8.515(1) A, c = 18.912(2) A, beta = 112.72(1) degrees, Z = 4. Cu2LO(AcO)*1/2H2O: monoclinic, P2(1)/c, a = 21.407(4) A, b = 15.308(2) A, c = 20.156(3) A, beta = 116.83(2) degrees, Z = 4. Cu2LO(AcO)*1/2H2O is antiferromagnetically coupled with J = -207.7 cm(-1) (J being the parameter of the exchange Hamiltonian H = -J S(A).S(B)). CuLOH and Cu2LO(AcO) exhibit good transparencies in the visible frequency range with absorption maxima at 353 and 372 nm, respectively. An enhancement of 83% of the quadratic hyperpolarizability (beta) is observed by the electric field induced second harmonic (EFISH) technique on passing from the mono- to the dinuclear species. Qualitative ZINDO/SCI quantum-chemical predictions give a satisfactory account for this enhancement. The spin dependence of the NLO response of Cu2LO(AcO)*1/2H2O is found to be negligible within the framework of the DFT theory.

Enhanced second harmonic generation on passing from a mono- to a dicopper(II) bis(salicylaldiminato) schiff base complex.

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Enhanced second harmonic generation on passing from a mono- to a dicopper(II) bis(salicylaldiminato) schiff base complex.