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.
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.
出处
《天水师范学院学报》
2012年第2期31-34,共4页
Journal of Tianshui Normal University
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
bronze cultural relics’protection
chemical corrosion inhibitors
chemistry calculation
structure analysis
orbital energy
