title: Efficient blue-emitting Ir(III) complexes with phosphine carbanion-based ancillary ligand: a DFT study.
abstract: We report a theoretical study on a series of heteroleptic cyclometalated Ir(III) complexes for OLED application. The geometries, electronic structures, and the lowest-lying singlet absorptions and triplet emissions of [(fppy)(2)Ir(III)(PPh(2)Np)] (1), and theoretically designed models [(fppy)(2)Ir(III)(PH(2)Np)] (2) and [(fppy)(2)Ir(III)Np](-)(3) were investigated with density functional theory (DFT)-based approaches, where, fppyH = 4-fluorophenyl-pyridine and NpH = naphthalene. The ground and excited states were, respectively, optimized at the M062X/LanL2DZ;6-31G* and CIS/LanL2DZ:6-31G* level of theory within CH(2)Cl(2) solution provided by PCM. The lowest absorptions and emissions were evaluated at M062X/Stuttgart;cc-pVTZ;cc-pVDZ level of theory. Though the lowest absorptions and emissions were all attributed as the ligand-based charge-transfer transition with slight metal-to-ligand charge-transfer transition character, the subtle differences in geometries and electronic structures result in the different quantum yields and versatile emission color. The newly designed molecular 3 is expected to be highly emissive in deep blue region.
authors: State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun, People's Republic of China.
authors: Jian
authors: J
authors: Wang
authors: Fu-Quan
authors: FQ
authors: Bai
authors: Bao-Hui
authors: BH
authors: Xia
authors: Hong-Xing
authors: HX
authors: Zhang