New blue luminescent chelate compounds: BPh2(2-py-ben) and BPh2(2-py-imi) [2-py-ben=2-(2-pyridyl)benzimidazole; 2-py-imi=2-(2-pyridyl)imidazole]

Abstract

Using ab intio calculation, the absorption and electroluminescence (EL) of some boron(III) complexes containing Bph(2)(2-py-in) and Bph(2))(2-py-aza) [2-py-in = 2(2-pyridyl)indole; 2-py-aza = 2-(2-pyridyl)-7-azaindole] known as blue emitting materials were calculated computationally. To obtain these optical properties, time-dependent density functional theory (TD-DFT) calculation with B3LYP functional were used with 3-21G(d) basis set on the geometrically optimized structure containing net charge of 0 and -1 for the absorption and EL peaks, respectively. The calculated EL peaks of those materials are considerably consistent with experimental data. From the results, we proposed two new chelate compounds, BPh2(2-py-ben) and BPh2(2-py-imi), as blue luminescent materials, whose predicted EL peaks are at 475 nm and 445 nm, respectively. From the calculation results, newly designed compounds showed possibility as efficient and promising blue emitters in EL device. (C) 2004 Elsevier B.V. All rights reserved.