| 化学缓蚀剂在青铜器文物保护中的理论分析 |
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| 引用本文： | 安梅梅,李晓东.化学缓蚀剂在青铜器文物保护中的理论分析[J].天水师范学院学报,2012,32(2):31-34. |
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| 作者姓名： | 安梅梅 李晓东 |
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| 作者单位： | 1. 天水师范学院文史学院,天水,741001
2. 天水师范学院生命科学与化学化工学院,甘肃天水,741001 |
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| 摘 要： | 利用量子化学计算泛函密度理论中的B3LYP方法,在6-31 +G(d)基组上,对8种常见的在青铜器文物保护中使用的化学缓蚀剂化合物分子进行了结构和化学反应活性分析.结果表明化学缓蚀剂分子具有类平面型的共轭结构,其活性中心主要在氮原子上,通过对所有缓蚀剂分子的最高占有轨道(HOMO)、最低空轨道(LUMO)和能量差(ELUMO-EHOMO)△E分析后发现,苯并三氮唑(BTA)和2-氧代苯并咪唑(MBI)对青铜文物的保护性能较好.
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| 关 键 词： | 青铜器保护 化学缓蚀剂 化学计算 结构分析 轨道能量 |
Theoretical Analysis of Application Chemical Corrosion Inhibitors in Bronze Cultural Relics Protection |
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| An Meimei
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Li Xiaodong.Theoretical Analysis of Application Chemical Corrosion Inhibitors in Bronze Cultural Relics Protection[J].Journal of Tianshui Normal University,2012,32(2):31-34. |
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| Authors: | An Meimei Li Xiaodong |
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| Institution: | 1.College of literature and history,Tianshui Normal University,Tianshui Gansu741001,China;2.College of Life Science and Chemistry,Tianshui Normal University,Tianshui Gansu741001,China) |
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| Abstract: | The structure characters and chemical reaction activity of 8 chemical corrosion inhibitors were studied by using quantum chemistry calculation at the level of B3LYP with the 631+ G(d) base sets.The results showed that the chemical corrosion inhibitors had the planar and conjugate structure and the nitrogen atom showed the higher activity center compared with other atoms.The highest occupied molecular orbital(HOMO),lowest unoccupied molecular orbital(LUMO) and the energy gap between LUMO and HOMO of eight chemical corrosion inhibitors molecules were analysed.It is concluded that benzotriazole(BTA) and 2-oxo-benzimidazol(MBI) have the outstanding inhibitive properties for bronze cultural relics’protection. |
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| Keywords: | bronze cultural relics’protection chemical corrosion inhibitors chemistry calculation structure analysis orbital energy |
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