3,4-雙苯基順丁烯醯亞胺衍生物實驗與理論計算探討

Experimental and Theoretical Study of 3,4-Diaryl-substituted Maleimide derivates

陳冠宏(Guan-Hong Chen)

指導教授 ： 陳錦地 ； 王伯昌

淡江大學/理學院/化學學系碩士班/碩士(2005年)

https://doi.org/10.6846/TKU.2005.00751

摘要

本論文主要合成3,4-位置以π共軛芳香環取代之順丁烯醯亞胺衍生物來做實驗與理論計算上的探討；3,4-雙苯基順丁烯醯亞胺衍生物的相對於其它有機分子Stokes shifts（Δ）值要來的大，而造成此現象的原因可能是因為分子基態與激發態構形差異所導致；在理論計算方面選用MOPAC97搭配AM1半經驗方法來做分子基態與激發態的幾何結構最佳化，然後搭配ZINDO半經驗方法預測分子的吸收及螢光波長，最後將計算結果與實驗值比較。

關鍵字

有機發光二極體

並列摘要

3,4-diaryl-substituted maleimide derivatives with π conjugated substituents were designed and synthesized and compared with theoretical computational . These maleimide derivatives were found to exhibit large Stokes shift due to a change of the geometric structure from the ground state (S0) to the first excited state (S1). Calculations were carried out using MOPAC97/ AM1 semiempirical computational methods were used to generate the ground and excited states structure of maleimide-based withπconjugated substituents. After geometry optimization, the absorption and emission energies of these derivatives were estimated by the semiempirical ZINDO methods.

並列關鍵字

OLEDs ； Maleimides

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