Naslov
Synthesis, characterization, crystal structure and predicting the second-order optical nonlinearity of a new dicobalt(III) complex with Schiff base ligand

Autori
Zarei, Seyed Amir ; Piltan, Mohammad ; Hassanzadeh, Keyumars ; Akhtari, Keivan ; Cinčić, Dominik

Izvornik
Journal of molecular structure (0022-2860) 1083 (2015); 82-87

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
Cobalt(III); Schiff base; Dinuclear; Nonlinear optical property; DFT; Hydrogen bond

Sažetak
The synthesis and characterization of dicobalt(III) complex [Co2L2(OMe)2] of the tetradentate Schiff base ligand N, N′-bis(2- hydroxybenzylidene)-2, 2-dimethyl-1, 3- propanediamine (H2L) is reported. The crystal structure of the complex has been determined that exhibited the pseudo-octahedral geometry around both cobalt(III) ions. In the complexation process, H2L acts as two negatively charged tetradentate ligand, L2−, and methoxy group plays as bridging ligand. The geometry structure of the complex is optimized by density functional theory (DFT) using B3LYP/6-311G(d, p). The calculated geometric parameters are in good agreement with the corresponding experimental data. Second-Order Nonlinear Optical (NLO) property of the complex is evaluated by DFT/B3LYP/6-311G(d, p) on the base of the optimized structure that shows the enhancement relative to the calculated value of H2L. The calculated NLO value of the complex is much greater than the corresponding value of urea.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA