有機領域之研究已跳脫傳統合成設計之束縛,藉由分子模擬來瞭解合成設計的可行性與目標化合物的結構特性,以避免不必要的錯誤嘗試。本研究乃闡揚電腦輔助化學(computer-aided chemistry)的概念,以目前廣為採用的兩套半經驗性理論計算法:Austin model 1(AM1)及Zerner和共事者所研發的INDO(ZINDO),對本實驗室已開發作為有機電致發光二極體元件之電洞傳輸材料以及液晶記憶開關材料進行分子結構、電子結構之模擬。並循此模式比較發展中,極富應用潛力的新模型,期能從中獲取較為深入的見解,在研發上,擬具更有效率、更精確的設計策略,創造性能優異的新型有機材料。以AM1計算相關有機材料分子結構,進一步經由 ZINDO 計算可研究其電子結構及光譜,對分子結構之剛硬性及核心芳香環的扭張程度提供準定性化(semiqualitative)的參考,在一定的程度上,可以避免不必要的錯誤嘗試,節省物力、人力。
A detailed understanding of the electronic structure of arylethylene (π-conjugated materials)and derivatives by N-aryl substituions can be reached by means of two widely available semiempirical quantum- chemical methods: Austin model 1(AM1)and Zerner’s intermediate neglect of differential overlap (ZINDO). This is illustrated by calculating the molecular geometry and ultraviolet absorption spectra of our dibenzosuberane- and dibenzoazapine- based system which serves as the chirochromic optical switches and hole-transporting materials in organic light emission device (OLED)applications. These results provide strategies to design new and potentially useful organic materials.