咪唑及其衍生物分子的电子结构与缓蚀性能的关系

Study on the Relationship between Inhibition Efficiency and Molecular Structure of Imidazole and Its Derivants

通过量子化学计算 ,从微观角度研究了咪唑及其衍生物分子在酸性NaCl介质中对 2 0碳钢的缓蚀性能与分子结构的关系 .结果表明 ,缓蚀效率 η与缓蚀剂分子的EHOMO,ELUMO和偶极矩D之间存在较好的多元线性回归关系 η =- 5 47EHOMO+10 8 2 1ELUMO- 8 2 8D - 39 90 ,相关系数r为 0 986 .

The relationship between inhibition efficiency and molecular structure of imidazole and its derivants was studied by quantum chemistry calculation. The results indicate that there is a good multivariant linear regression relation between the inhibition efficiency and the energy of the highest occupied molecular orbital, E HOMO, the energy of the lowest unoccupied molecular orbital, E LUMO, and dipole moment (D) of the inhibitor molecules. The regression equation is η=-5.47 E HOMO+108.21E LUMO-8.28D-39.90 and the correlation coefficient (r) is 0.986. All of these results will help us in planning of new and effective inhibitor molecules.