The torsional angle, bridge bond length, bond length alternation, and intramolecular charge transfer were simulated and correlated with the electronic properties, i.e.HOMO, LUMO level, and band gap.

• 以理论分析探讨电子特性与分子扭转角度、施体-受体间键长、单双键键长改变量、与分子间电荷转移的关连性。