聚氰酸酯與1-Pyrenecarboxylic acid (PCA)的混

In contrast to traditional conjugated polymer, the non-conjugated polycyanate
network represents an interesting example to work with. Close packings among the
phenylene and s-triazine rings in polycyanate may introduce π-π interaction and
thereby, induce light emission. There is an important relationship between molecular
packing and photo-luminescence properties. To clarify it, we also add aromatic
fluorophore to hopefully alter the packing situation and from the response, further
evaluation can be made.
Detailed molecular packing in the network polycyanate can be evaluated by the
molecular simulation technique. The simulation results for the pure polycyanate show
that the most-likely inter-ring distance is 3 ~ 5

壹、背景介紹…………………………………………………………………………1
一、高分子於光電材料的應用…………………………………………………1
（一）發展過程……………………………………………………………1
（二）螢光理論……………………………………………………………2
（三）能階與結構的關係…………………………………………………3
（四）分子模擬結果有關側鏈苯環堆疊對發光之影響…………………4
二、聚氰酸酯的應用……………………………………………………………8
（一）以往的應用與發展…………………………………………………8
（二）聚氰酸酯發光性…………………………………………………..12
貳、研究動機………………………………………………………………………..14
參、實驗……………………………………………………………………………..16
一、實驗部份…………………………………………………………………..16
（一）藥品………………………………………………………………..16
（二）使用儀器…………………………………………………………..16
（三）樣品備製…………………………………………………………..17
二、理論計算部份……………………………………………………………..17
（一）分子動力模擬 ( Molecular Dynamics Simulation)原理介紹……17
（二）分子模型的建立…………………………………………………..21
（三）徑向分佈函數……………………………………………………..22
肆、結果與討論……………………………………………………………………..23
一、聚氰酸酯與PCA 混

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