A Density Functional Investigation of Geometrical and Electronic Structures, Charge Transfer, and Photoluminescent Property of a Zinc(II) Complex with 5-Amino-2-(1H-Benzoimidazol-2-yl)-Phenol

Resumo

In this paper the results of DFT/TDDFT-based theoretical calculations of an electroluminescent zinc(II) chelate complex with 5-amino-2-(1H-benzoimidazol-2-yl)-phenol (HL), namely [ZnL²] (1), are presented. The molecular geometry, the orbital interaction between the L^– ligand and the Zn(II) center, and the effect of the substituted NH² group on its absorption/emission property and colors are analyzed in detail. Moreover, the important Zn-ligand bonding property is analyzed by means of PDOS, OPDOS spectra, and the Mulliken population analysis scheme. It is the main ionic interaction between Zn(II) and the L^– ligand. Owing to the effect of the substituted NH² group on its absorption/emission property and colors, it is quite probable that by introducing different substituted groups, a series of new OLED-relevant metal chelate complexes can be designed with their absorption/emission property and colors being tuned.