Elucidation of the structure of a highly efficient blue emitting lithium boron 2-(2-hydroxyphenyl) benzoxazole

We have studied the new blue electroluminescent material (compound 1) synthesized from the reaction of 2-(2-hydroxyphenyl)benzoxazole with LiBH₄ according to Tao's procedure J. Am. Chem. Soc. 121 (1999) 9447; Appl. Phys. Lett. 75 (1999) 1665] Compound 1 showed the UV and the PL peak at 366 and 432 nm, respectively. The manufactured device (ITO/compound 1(600 Å)/Al) showed the EL peak at 412 nm. However, the structure of compound 1 was not fully identified as examined by experiment. In order to disclose the structure of compound 1, we proposed several possible compounds and calculated each compound, using the following methods. Hartree–Fock with the 3-21G(d) basis set was used for energy calculation and geometry optimizations of those compounds. Excitation energies were obtained from time-dependent density functional theory (TD-DFT) using the B3LYP functional with the 3-21G(d) basis set. As a result, (box)(boxH)Li]₂ was found to be one of the possible compounds which had the most stable geometry structure. Its optical properties showed remarkably good agreement with the characterization data of compound 1. In addition, the structure of (box)(boxH)Li]₂ was also compared well with that of LiBq₄ which was reported by the groups of Tao and was argumentatively asserted by Radu and coworkers J. Am. Chem. Soc. 125 (2003) 880].