中文摘要：

苯并三氮唑（BTA）作为性能优异地金属和气相防腐缓蚀剂而被广泛地应用到青铜保护.采用密度泛函理论（DFT）、概念DFT活性指数和Multiwfn波函数分析法等现代量子化学工具,计算和分析了BTA及高聚物膜[BTA-Cu（Ⅰ）]n中BTA-Cu（Ⅰ）单元的反应活性位点、反应前后前线轨道能和BTA分子反应结构;发现BTA和Cu（Ⅰ）可以发生成键反应,形成的高聚物膜[BTA-Cu（Ⅰ）]n较BTA单独分子在化学键长、键角和UV-Vis吸收峰上有明显地变化,并且从概念DFT的活性指数（主要为μ,η,ω,ΔEn,ΔEe）比较中发现,BTA-Cu（Ⅰ）的亲电性和亲核性较BTA有所增加,并计算了BTA-Cu（Ⅰ）单元分子间的相互作用能。

英文摘要：

The benzotriazole（BTA） was applied to bronze cultural relics protection with execllect properties of metal antisepsis and gas phase inhibition.Using density functional theory（DFT）,conceptual DFT reactivity index and Multiwfn wavefunction analyzer,the reaction site,frontier molecular orbital energy,reactivity structure and BTA-Cu（Ⅰ） unit in polymer film n were systematically investigated in this work.The results showed that the bond length and bond angle in BTA-Cu（Ⅰ） unit have changed compared to BTA molecular,judged by conceptual DFT reactivity index（μ,η,ω,ΔEn,ΔEe） about BTA and BTA-Cu（Ⅰ） unit,we found the electrophilicity and nucleophilic property were improved compared with BTA.Especially,the more electrophilicity BTA-Cu（Ⅰ） unit will increase reactivity property,the more high polymer film will be formed.