席夫碱缓蚀剂构效关系的量子化学研究

IF 0.8 4区 材料科学 Q4 MATERIALS SCIENCE, MULTIDISCIPLINARY Materials Science-medziagotyra Pub Date : 2023-08-16 DOI:10.5755/j02.ms.33818
Hong Ju, Di Zhu, Shu-Fa Liu, Hanzhi Li
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引用次数: 0

摘要

采用DFT方法研究了三种缓蚀剂在酸性介质中对钢的缓蚀效率与分子结构之间的关系。首先,对这3种化合物的分子构象进行了优化,得到了B3LYP/6-311G能级上的电荷和前沿轨道居群;通过计算得到了分子的最高已占轨道能(EHOMO)、能隙(ELUMO−EHOMO)、分子总能量、偶极矩和转移电子数(ΔN)等量子化学参数。量子化学参数与抑制效率的相关结果表明,抑制剂的抑制效率随着ELUMO-EHOMO的降低和ΔN的增加而增加。有氮和氧原子的区域是最有可能通过提供电子与铁原子成键的位置。
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The Quantum Chemical Investigation on the Structure-Activity Relationship of a Schiff Base Corrosion Inhibitor
This study investigated the relationship between the molecular structure and the corrosion inhibition efficiency of three corrosion inhibitors for steel in acidic media using the DFT method. First, the molecular conformations of the three compounds were optimized and the populations of charges and frontier orbitals were obtained at the B3LYP/6-311G level. Quantum chemical parameters were also obtained by calculations, including the highest occupied molecular orbital energy (EHOMO), the energy gap (ELUMO−EHOMO), the total energy of the molecule, the dipole moment and the number of electrons transferred (ΔN). The results of the correlation between quantum chemical parameters and inhibition efficiencies demonstrated that the inhibition efficiency of the inhibitors increased with the decrease of ELUMO-EHOMO and the increase of ΔN. The regions with nitrogen and oxygen atoms are the sites most likely to bond with iron atoms by donating electrons.
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来源期刊
Materials Science-medziagotyra
Materials Science-medziagotyra 工程技术-材料科学:综合
CiteScore
1.70
自引率
10.00%
发文量
92
审稿时长
6-12 weeks
期刊介绍: It covers the fields of materials science concerning with the traditional engineering materials as well as advanced materials and technologies aiming at the implementation and industry applications. The variety of materials under consideration, contributes to the cooperation of scientists working in applied physics, chemistry, materials science and different fields of engineering.
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