荷叶提取液中有机酸和醇的缓蚀性理论研究

Theory Study about Inhibition of Organic Acids and Alcohols in Lotus Leaf Extract

用密度泛函理论中的B3LYP方法,在3-21G和6-311G基组水平上,研究了荷叶中有机酸类、醇类的分子结构及电子结构,并用Fuku i指数分析了活性位。结果表明:分子都有较大的能隙和较小的硬度,反应活性部位主要集中在分子的杂原子氧上,并且羰基氧原子比羟基氧原子的活性大,有共轭作用的双键或环也对反应有贡献。认为分子通过共轭电子以及杂原子的孤对电子与金属表面发生亲核反应形成吸附膜。

With density functional theory B3LYP method, on the basis of 3 - 21G and 6 - 311G, the molecular structure and electronic structure of the organic acids and alcohols in lotus leaf were studied and active sites were analyzed with the Fukui index. The results showed that moleculars had large energy gap and small hardness, the reaction active site focused on the molecular oxygen heteroatoms, and carbonyl oxygen atoms had more activity than hydroxyl oxygen atoms and had a double bond or conjugated effect rings also contributed to the response. Though the conjugated electrons and heteroatom lone pair electrons acted with the metal surface, adsorbed film was form by nueleophilie reaction.