The natural, cation and anion structures of 1,6-bis(2-hydroxyphenol)pyridylboron bis(4-n-butylphenyl)phenyleneamine were optimized with the B3LYP functional.

• 用密度泛涵理论优化了可以作为单层器件的酚基吡啶硼配合物阴离子、阳离子和中性分子几何构型，在此基础上计算了吸收和发射光谱。