Modeling, spectroscopic structural properties of platinum-II complexes of 2-((phenylimino)methyl)phenolate-based ligands and research of nonlinear optical, organic light emitting diode and solar cell performances

Abstract

The hypothetical Pt(B1)2, Pt(B2)2 and Pt(B3)2 complexes were modeled. B1, B2 and B3 are Schiff bases, 2-((phenylimino)methyl)phenolate, 4-methyl-2-((phenylimino)methyl)phenolate and 4-nitro-2-((phenylimino)methyl)phenolate, respectively. The ground state structures of the complexes were computed at the DFT-B3LYP/6–31 G(d)/LANL2DZ level. From the characteristic bond lengths, bond angles, bond stretching frequencies and proton chemical shift values, the platinum environment geometry was found to be square plane. The nonlinear optical (NLO) activities of the complexes were investigated by calculating some nonlinear optical property parameters and NLO performance of Pt(B3)2 was found to be higher than other complexes. Organic light emitting diode (OLED) performances of the complexes were investigated and found that the all complexes could be suitable for the production of OLED-featured materials. The solar cell (SC) performances of the complexes were determined by considering the power conversion efficiency (PCE). it was suggested that the Pt(B3)2 complex might have the highest solar cell performance.