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]

Using ab intio calculation, the absorption and electroluminescence (EL) of some boron(III) complexes containing Bph2(2-py-in) and Bph2(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 475nm and 445nm, respectively. From the calculation results, newly designed compounds showed possibility as efficient and promising blue emitters in EL device.