摘要
采用量子化学方法，在B3LYP／6-31G水平上对8种烷基化芳胺抗氧抗腐添加剂的平衡几何构型、净电荷及前线轨道组成和能级等进行了理论计算研究，探讨了这些化合物的结构特征。研究表明，这些添加剂胺基和苯环形成的共轭平面构成了活性部位，其HOMO和LUMO均为π-分子轨道。由共轭大π-键的离域性和HOMO与LUMO的反应性预测表明，不饱和的共轭体系不仅能与氧自由基结合，还因共轭体系的孤对电子更易转移而与金属形成配位键和化学吸附膜，添加剂的电子结构性质表明具有抗氧抗腐蚀性能。
Molecular geometry, atomic net charge, constituents and energy of the frontier molecular orbital for eight alkylated arylamine anti-oxidant and anti-corrosive additives have been calculated by density functional theory （DFT） at the 6-31G＊ basis set level. The molecular structural characteristics are explored. It is found that the conjugated plane made up of the amine group and benzene ring is of the active position, and HOMO and LUMO of eight compounds are π-molecular orbital with lone pare electron. Based on delocalization property of conjugation system and activity of HOMO and LUMO, it is predicted that unsaturated conjugation system can be combined with oxygen radical and react with metal. Lone pair electron of HOMO translates more easy to LUMO of iron atom to form coordinate bond and chemical adsorption film. The antioxidant-anticorrosive function of additives can be shown from the electron configuration characteristics.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2007年第2期173-176,共4页
Computers and Applied Chemistry
基金
国家自然科学基金(20346001)
高等学校博士学科点专项科研基金(20050561017)
教育部新世纪优秀人才支持计划(NCET04-0826)资助项目
关键词
烷基化芳胺
抗氧抗腐添加剂
密度泛函理论
分子结构
alkylated arylamine, anti-oxidant and anti-corrosive additive, density functional theory, molecular structure
