本論文利用傅氏轉換紅外光譜儀（FTIR）研究三聚氰酸（Cyanuric acid）及其鹵素取代衍生物三聚氯氰（Cyanuric chloride）及三聚氟氰（Cyanuric fluoride）在二氧化鈦粉末表面上的吸附與反應，並輔以理論計算模擬其吸附結構及振動光譜。三聚氰酸在35 oC時會以多種互變異構物形式吸附在二氧化鈦表面上，隨著溫度的上升會轉變成單一的異構物形式，300 oC時三嗪環會破裂生成-NCO及-N3。三聚氯氰及三聚氟氰隨著溫度上升會生成三聚氰酸，最後分解成-NCO及-N3。三聚氟氰在OH基修飾的二氧化鈦表面上加熱至375 oC發現N=C=N結構生成。三聚氰酸在二氧化鈦上的有氧照光反應，沒有分解及互變異構化反應發生，藉由18O2的同位素實驗也指出沒有氧原子交換發生。

Fourier transform infrared spectroscopy was employed to study the thermal and photochemical reactions of cyanuric acid ((OH)3(C3N3)) on TiO2. Also tested was the adsorption of cyanuric chloride (C3N3Cl3) and cyanuric fluoride (C3N3F3) to confirm the reaction pathways. We found that there were manifold tautomers for cyanuric acid adsorbed on TiO2 at 35 oC. As the temperature was increased, cyanuric acid underwent tautomerization, resulting in one most stable tautomeric form. Not until 300 oC did the ring-opening of cyanuric acid begin and lead to the formation of -NCO (isocyanate) and -N3 (azide). On TiO2, cyanuric chloride and cyanuric fluoride transformed into cyanuric acid and finally decomposed to form -NCO and -N3. In OH-modified TiO2, we found surface intermediates containing N=C=N skeleton when cyanuric fluoride was heated to 375 oC. TiO2-mediated photochemical reaction of cyanuric acid in the presence of oxygen didn’t occur, even tautomerization. The observation of no isotope effect scrambling by using 18O2 indicated that no oxygen exchange happened between O2 and cyanuric acid on TiO2 under photoirradiation.

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