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运用密度泛函论(DFT),在B3LYP/6-31G*水平上,计算氨基三亚甲基膦酸(ATMP)、甲胺二亚甲基膦酸(MADMP)、乙二胺四亚甲基膦酸(EDTMP)及己二胺四亚甲基膦酸(HDTMP)等4种甲叉膦酸类缓蚀剂分子的前线轨道能量、最高占有轨道、最低空轨道的组成及N、O、P杂原子的自然电荷分布、亲核Fukui指数和亲电Fukui指数。结果,这4种甲叉膦酸的缓蚀性能与其分子的能级间隙△E密切相关,△E越小,其缓蚀性能越好。其次,通过分析分子最高占有轨道、最低空轨道的组成及原子的Fukui指数,探讨此类缓蚀剂分子的反应活性位点,发现这4种甲叉膦酸是通过N、O及P原子与金属形成配位键及反馈配位键而具有缓蚀效果。为判断缓蚀剂性能的优劣,合成新型、高效的缓蚀剂及研究药剂间的协同效应提供理论指导。
Aminotrimethylene phosphonic acid (ATMP), methyldimethylene phosphonic acid (MADMP), ethylenediamine tetramethylene phosphine EDTMP and HDTMP, the frontier orbital energy, the composition of the highest occupied orbital and the lowest orbital orbitals, and the distribution of N, O and P miscellaneous compounds Atomic natural charge distribution, nucleophilic Fukui index and electrophilic Fukui index. As a result, the corrosion inhibition properties of these four kinds of methylenephosphonic acid are closely related to the energy gap ΔE of their molecules. The smaller the ΔΕ is, the better the corrosion inhibition performance is. Secondly, by analyzing the composition of the highest occupied molecular orbital, the lowest empty orbit and the atomic Fukui index, the reactive sites of these corrosion inhibitors were explored. The results showed that these four kinds of methylenephosphonic acids were formed by N, O and P atoms and Metal formation coordination bond and feedback coordination bond with corrosion inhibition effect. In order to determine the pros and cons of corrosion inhibitor performance, synthesis of new and efficient corrosion inhibitors and research synergies between agents to provide theoretical guidance.