鞠虹,李焰,崔海捷.嘧啶类缓蚀剂对酸性介质中奥氏体不锈钢的缓蚀量化构效影响研究[J].表面技术,2015,44(3):107-110,142.
JU Hong,LI Yan,CUI Hai-jie.Effects of Pyrimidine Derivative Corrosion Inhibitors on the Anti-corrosion Quantitative Structure-activity Relationship of Austenitic Stainless Steel in Acidic Media[J].Surface Technology,2015,44(3):107-110,142 |
| 嘧啶类缓蚀剂对酸性介质中奥氏体不锈钢的缓蚀量化构效影响研究 |
| Effects of Pyrimidine Derivative Corrosion Inhibitors on the Anti-corrosion Quantitative Structure-activity Relationship of Austenitic Stainless Steel in Acidic Media |
| 投稿时间：2014-10-05 修订日期：2015-03-20 |
| DOI：10.16490/j.cnki.issn.1001-3660.2015.03.018 |
| 中文关键词: 腐蚀 缓蚀剂 量子化学 密度泛函方法 分子轨道 |
| 英文关键词:corrosion corrosion inhibitor quantum chemistry DFT method molecular orbital |
| 基金项目:国家自然科学基金项目(41206063) |
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| 中文摘要: |
| 目的 使用基于密度泛函(DFT)的量子化学法,研究嘧啶类缓蚀剂的分子结构和在酸性介质中对碳钢的缓蚀效率之间的关系。 方法 通过计算前线轨道能量(最高占据轨道和最低空轨道)、电荷分布、绝对电负性( χ) 、偶极矩( μ)和转移电子数(△N) 等量化参数,确定与缓蚀效率之间的关系。 结果DHPMs 缓蚀剂的缓蚀效率随着 EHOMO值的增大而提高,随着 ELUMO值的减小而提高,随着前线轨道能级差值( ELUMO-EHOMO)的减小而提高,随着转移电子数 △N 增大而提高。 含有 N 原子的区域最有可能失电子并吸附在金属铁表面活性位置。 结论 由于 DHPMI的嘧啶环供电子能力较强,致使 DHPMI比 DHPM域的缓蚀效率高。 |
| 英文摘要: |
| Objective Quantum chemical calculations based on DFT method was used to study the relationship between the molecular structure and inhibition efficiency of pyrimidine derivatives (DHPMs) used as corrosion inhibitors for carbon steel in acidic media. Methods The quantitative parameters, such as the frontier molecular orbital energy HOMO (highest occupied molecular orbital) and LUMO (lowest unoccupied molecular orbital), the charge distribution of the studied inhibitors, the absolute electronegativity ( χ) values, dipole moment( μ) and the fraction of electrons (△N) transferred from inhibitors to carbon steel were calculated and correlated with inhibition efficiencies. Results The results showed that the inhibition efficiency of DHPMs increased with the increase in EHOMO, the decrease in ELUMO, the decrease in ELUMO-EHOMO, and the increase in the number of the fraction of electrons (△N) transferred from inhibitors to carbon steel. The areas containing N atoms were the most possible sites for bonding the active sites on the metal iron surface by donating electrons to the metal. Conclusion Compound DHPMI had higher inhibition efficiency than DHPM II, because the pyrimidine ring of DHPMI had stronger electron donating capacity. |
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