Synthesis, crystal structure, electronic structure, bonding, photoluminescence and spectroscopic property investigations of a mononuclear 1,10-phenanthroline and 5-bromo-salicylate ternary indium(III) complex

The synthesis, X-ray structure, electronic structure, bonding, photoluminescence, spectroscopic property and characterization of an indium(III) complex, [In(Hbsac)3(phen)] (1) (H2bsac = 5-bromo-salicylic acid, and phen = 1,10-phenanthroline) are presented. Complex 1 is octacoordinate and carboxylate chelating, being novel and rarely reported for main group complexes. The electronic structure, bonding and the charge transfer properties of light excitation and light emission are discussed in detail using first-principles theory, including partial density of states (PDOSs), crystal orbital overlap population (COOP), the density functional theory (DFT/TDDFT) analysis schemes. The charge transfer is mainly π → π∗ intraligand charge transfer transition (ILCT) for excitation, and π → π∗ ligand-to-ligand charge transfer transition (LL′CT) for emission in nature.