Synthesis, structure, photoluminescence and theoretical studies of an In(III) complex with 2-(2′-hydroxylphenyl)benzoxazole

The synthesis and characterization of [In(pbx)(3)] (1) (Hpbx = 2-(2'-hydroxylphenyl)benzoxazole) are presented. The ground and low lying excited electronic states in 1 are studied using density functional theory level (DFT). The optimized geometry is compared to the experimentally observed structure. Time-dependent density functional theory level (TDDFT) is employed to investigate the excited singlet states. The calculated energies of the low lying singlet states in 1 are in considerable agreement with the experimental data. All the low lying transitions are categorized as pi -> pi* ligand-to-ligand charge transfer transitions (LLCT) in nature. The emissive state of 1 is assigned as a singlet metal-perturbed pi -> pi* ligand-to-ligand charge transfer transition (LLCT). (C) 2008 Elsevier B.V. All rights reserved.