本研究先用密度泛函理論方法的理論計算起始物2-(5’-叔丁基-2’-羥基苯基)苯並三唑及其衍生物之紫外光吸收範圍與強度為基礎，而後利用起始物合成相關衍生物。我們以合成2-(5’-叔丁基-2’-羥基-3’-硝基苯基)苯並三唑(1)、2-(5’-叔丁基-2’-甲氧基苯基)苯並三唑(2)、2-(3’-苯甲醯基-5’-叔丁基-2’-羥基苯基)苯並三唑(3)、2-(3’-苯甲醇基-5’-叔丁基-2’-羥基苯基)苯並三唑(4)、2-(5’-叔丁基-3’-甲苯基-2’-羥基苯基)苯並三唑(5)、2-(5’-叔丁基-2’-羥基-3’-甲醇基苯基)苯並三唑(6)、2-(5’-叔丁基-2’-羥基-3’-甲醛基苯基)苯並三唑(7)、2-[5’-叔丁基-2’-羥基-3’-(2’-萘甲醯基)苯基]苯並三唑(8)、2-[5’-叔丁基-2’-羥基-3’-(2’-萘甲醇基)苯基)苯並三唑(9)、2-(5’-叔丁基-2’-羥基-3’-(2’-甲萘)苯基)苯並三唑(10)等衍生物。溶於氯仿中，以溶液態測定衍生物的紫外光吸收光譜，探討其在溶液態時的紫外光吸收，並用於解釋實驗結果。根據紫外光吸收光譜結果，推測分子內氫鍵的強化及碳氧雙鍵作為側鏈連接共軛取代基與主幹，能夠提升紫外光吸收效果，其中拉電子基具有強化分子內氫鍵之作用。並討論化合物(3)在不同溶劑中之紫外光吸收光譜改變，以及添加於熱可塑性彈性體中，測定其紫外光保護效果，結果證明對於UV-A有良好保護效果。

In this research, theoretical study with density functional theory (DFT) method were employed to calculate the absorb range and intensity of 2-(5’-tert-butyl-2’-hydroxylphenyl)benzotriazole and its derivatives first. And then use this starting material to synthesize various derivatives such as 2-(5’-tert-butyl-2’-hydroxy-3’-nitrophenyl) benzotriazole(1), 2-(5’-tert-butyl-2’-methoxyphenyl)benzotriazole (2), 2- (3’-benzoyl-5’-tert-butyl-2’-hydroxyphenyl)benzotriazole (3),2-(3’-benze -nemethanol-2’-hydroxy-phenyl)benzotriazole (4), 2-(3’-benzenemethyl -5’-tertbutyl-2’-hydroxyphenyl)benzotriazole (5), 2-(5’-tert-butyl-2’- hydroxy-3’-methanolphenyl)benzotriazole (6), 2-(3’-aldehyde-5’-tert- butyl-2’-hydroxy-phenyl)benzotriazole (7), 2-[5’-tert-butyl-2’-hydroxy- 3’-(2’-naphthoyl)phenyl]benzotriazole (8), 2-[5’-tert-butyl-2’-hydroxy- 3’-(2’-naphthalenemethanol)phenyl]benzotriazole(9),2-[5’-tert-butyl-2’-hydroxy-3’-(2’-naphthoylmethyl)phenyl] benzotriazole (10). Each of the derivatives was dissolved in chloroform, respectively, to measure the UV absorption. Spectroscopic studues of UV absorption in solution state were also examined. According to the results of UV absorption, it was found compounds who has showed the intra-molecular hydrogen bonding and groups with  conjugation system connecting to the could increase the intensity of UV absorption. And it also found that electron withdrawing group connecting to C3 of the phenyl moiety could promote the intra-molecular hydrogen bonding. Compound (3) was add to Thermoplastic polyurethane to test the protection ability of UV, and the results show that it has great protection ability for UV-A.

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