Enhancing the charge transport and luminescence properties of ethyl 4-[()-(2-hydroxy-4-methoxyphenyl)methyleneamino]benzoate through complexation: a DFT and TD-DFT study.

Organic light emitting diode (OLED) and organic solar cell (OSC) properties of ethyl 4-[()-(2-hydroxy-4-methoxyphenyl)methyleneamino]benzoate (EMAB) and its Pt, Pd, Ni, Ir, Rh, and Zn complexes have been theoretically studied herein. Geometry optimizations have been performed the rSCAN-3c composite method while single-point calculations have been carried out at the PBE0-D3(BJ)/def2-TZVP level of theory. Results have shown that complexation with selected metal ions improves hole and electron transfer rates in Pt[EMAB] and Rh[EMAB] .