| Issue |
E3S Web Conf.
Volume 213, 2020
2nd International Conference on Applied Chemistry and Industrial Catalysis (ACIC 2020)
|
|
|---|---|---|
| Article Number | 01027 | |
| Number of page(s) | 5 | |
| Section | Industrial Catalysis and Chemical Substance R&D and Application | |
| DOI | https://doi.org/10.1051/e3sconf/202021301027 | |
| Published online | 01 December 2020 | |
Molecular structure of imidazoline inhibitor and quantum chemical analysis of corrosion inhibition performance of Zn atom
1
Henan Academy of Sciences
2
Henan Academy of Sciences Energy Research Institute Co., Ltd. Henan zhengzhou 450008
* Corresponding author: 279545960@qq.com
The adsorption potential energy curves of imidazoline compounds and Zn atom were calculated by quantum chemistry method.The adsorption energy, imidazoline ring, the coordination bond length between nitrogen atom and Zn atom, the double atom interaction energy and the overlapping population number were obtained.The results show that the introduction of power-providing groups or substituted aromatics into imidazoline ring can enhance the chemical adsorption force between N and Zn. The calculation results can provide a useful theoretical basis for the design of corrosion inhibitors with better performance.
© The Authors, published by EDP Sciences, 2020
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