| 摘要: |
| 以量子化学构效关系计算为指导, 合成与筛选了两种环境友好型有机阻锈剂化合物, 分别是烟酸和烯效唑, 通过研究几何最优化构型、总电荷密度分布和分子前线轨道能量分布, 发现两种化合物均具有类平面分子结构, 能以0°二面角的取向吸附在金属表面; 阻锈效率随分子供电子能力增强而提高, 能够形成亲核吸附中心的价电子云分布主要集中在N、O、Cl 杂原子和共轭双键的周围; 并均具有较高的HOMO 能量和较小的HOMO-LUMO 能量差。使用恒电量法对两种化合物的阻锈效率进行了快速评价, 通过采用量子化学复合参数来替代描述分子热力学性质的吸附平衡常数K, 将所测阻锈效率与浓度进行函数关联, 建立了不受理想吸附假定条件限制的多元非线性构效关系方程。 |
| 关键词: 海洋环境友好型 阻锈剂 筛选 快速评价 |
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| Selection and rapid evaluation of marine environmentfriendly corrosion inhibitors |
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| Abstract: |
| In this paper, based on the Quantitative Structure Activity Relationship (QSAR), two organic environment-friendly inhibitor compounds, nicotinic acid (vitamin B3) under the vitamin category, and uniconazole under the triazole category were selected through screening and synthesized. The coulostatic method was also used to study how the anti-corrosion performance of the two inhibitors changed with varied concentrations. Through considering the optimized geometry, total charge density distribution, the highest occupied molecular orbital energy (EHOMO) and the lowest unoccupied molecular orbital energy (ELUMO), energy gap (ΔE=ELUMO?EHOMO), and dipole moment (μ), a significant correlation was obtained between corrosion inhibition efficiency and the molecular structure based on a multivariate nonlinear regression technique. |
| Key words: Marine Environment-friendly Corrosion Inhibitor Selection Rapid Evaluation |
