量子化学参数法分析咪唑啉及其衍生物缓蚀机理

咪唑啉缓蚀剂是由以负电性O,S,N等原子为中心的极性基和以C,H为中心的非极性基组成。前者吸附于金属表面,后者位于离开金属的方向。当金属吸附了这类化合物时,可使表面能量状态稳定,又由于非极性基排列在金属表面形成疏水薄膜,可以抵抗电荷的移动,从而使腐蚀反应受到抑制。通过量子化学法计算缓蚀剂的缓蚀性能与EHOMO﹑ELUMO及ELUMO与EHOMO的差值ΔE关系来研究咪唑啉型缓蚀剂的亲水基团与其缓蚀性能的关系,以期为缓蚀剂的筛选、开发提供准确借鉴。

Analysis on Imidazoline and its Derivatives Corrosion Mechanism with Quantum Chemical Parameters

Imidazoline corrosion inhibitor are made with electronegative O, S, N atoms as the center of polarity and C, H as the center of nonpolar subunits. Adsorbed on the metal surface of the former,the the surface energy is stable, and because of the nonpolar base is arranged on the metal surface to form hydrophobic film, can resist the movement of the charge, so that the corrosion reaction is restrained. Quantum method through calculation of the corrosion inhibitor and corrosion inhibition EHOMO, ELUMO and ELUMO and EHOMO difference AE relationship to study type imidazoline corrosion inhibitor corrosion inhibition effect of hydrophilic group and its relationship, so as to provide accurate reference for screening and development tendencies of volatile corrosion inhibitor.