基于量子化学的2-氨基芴双希夫碱缓蚀剂的理论评价

doi:10.11902/1005.4537.2020.084

中国腐蚀与防护学报

2021, Vol. 41

Issue (3): 405-410 DOI: 10.11902/1005.4537.2020.084

研究报告

本期目录 | 过刊浏览

基于量子化学的2-氨基芴双希夫碱缓蚀剂的理论评价

孙丹, 李伟(

), 魏润芝, 王胜, 韩佳星, 刘峥(

)

桂林理工大学化学与生物工程学院广西电磁化学功能物质重点实验室桂林 541004

Theoretical Evaluation of 2-aminofluorenic Double Schiff Base Corrosion Inhibitor Based on Quantum Chemistry

SUN Dan, LI Wei(

), WEI Runzhi, WANG Sheng, HAN Jiaxing, LIU Zheng(

)

Guangxi Key Laboratory of Electrochemical and Magneto-chemical Functional Materials, College of Chemical and Biological Engineering, Guilin University of Technology, Guilin 541004, China

全文: PDF(4753 KB) HTML

摘要:

双希夫碱分子结构上可引入多个活性位点，具有成为高效缓蚀剂的可能性。采用量子化学中的密度泛函理论 (DFT)，借助Gaussian09软件，计算6种2-氨基芴缓蚀剂分子结构参数，分析缓蚀剂分子中与金属Fe相互作用的活性位点，探讨缓蚀机理，构建缓蚀剂分子结构参数与缓蚀率的定量模型，为合成新的缓蚀剂提供有用的信息。

关键词 ：双希夫碱, 缓蚀性能, 定量构效关系, 量子化学

Abstract：

A large number of organic corrosion inhibitors have been developed for the corrosion control of carbon steels, among others, the double Schiff base exhibits excellent prospect as a highly effective corrosion inhibitor，due to that multiple active sites can be introduced onto chains of its molecular. Based on years of experience in the synthesis of Schiff base corrosion inhibitors, this study adopted density functional theory (DFT) in quantum chemistry with the help of Gaussian09 software to computationally simulate the structural parameters of molecular for 6 kinds of 2-aminofluorene inhibitor, meanwhile, the active sites of interaction between the inhibitor and iron were analyzed, the corrosion inhibition mechanism was discussed, and finally a quantitative model of structural parameters of the molecular and the corrosion inhibition efficiency of the relevant inhibitors was constructed. This provides useful information for the synthesis of new corrosion inhibitors.

Key words： double schiff base corrosion inhibition performance quantitative structure-activity relationship quantum chemisry

收稿日期: 2020-05-17

ZTFLH:

TG174

基金资助:广西自然科学基金(2018GXNSFBA281114);广西特聘专家专项经费(N02401007012)

通讯作者: 李伟,刘峥 E-mail: 448249722@qq.com;lisa4.6@163.com

Corresponding author: LI Wei,LIU Zheng E-mail: 448249722@qq.com;lisa4.6@163.com

作者简介: 孙丹，女，1996年生，硕士生

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引用本文:

孙丹, 李伟, 魏润芝, 王胜, 韩佳星, 刘峥. 基于量子化学的2-氨基芴双希夫碱缓蚀剂的理论评价[J]. 中国腐蚀与防护学报, 2021, 41(3): 405-410.
Dan SUN, Wei LI, Runzhi WEI, Sheng WANG, Jiaxing HAN, Zheng LIU. Theoretical Evaluation of 2-aminofluorenic Double Schiff Base Corrosion Inhibitor Based on Quantum Chemistry. Journal of Chinese Society for Corrosion and protection, 2021, 41(3): 405-410.

链接本文:

https://www.jcscp.org/CN/10.11902/1005.4537.2020.084 或 https://www.jcscp.org/CN/Y2021/V41/I3/405

图1 M1~M6优化后的几何结构及平面结构示意图

图2 6种缓蚀剂的HOMO分布图

表1 M1~M6分子结构参数

图3 6种缓蚀剂的LUMO分布图

图4 6种缓蚀剂福井函数密度分布图

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