Abstract

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.

Highlights

  • Imidazoline type corrosion inhibitor is a kind of adsorption type corrosion inhibitor with good anticorrosion effect

  • There are many imidazoline derivatives because of different raw materials and different substituents on imidazoline ring.There are many reports on the experimental studies of these compounds.[1-6]Relatively speaking, there are few reports about the theoretical research, but there is no report about the relationship between molecular structure and corrosion inhibition performance by quantum chemistry method.The chemical adsorption energy of imidazoline series, series compounds and Zn atom has been calculated by quantum chemistry method, and the relationship between the adsorption energy and the corrosion inhibition property has been discussed

  • According to the theory of chemisorption, the corrosion inhibitor molecules adsorbed chemically with the metal and formed a dense oil film on the surface of the metal. (Fig.1) Macroscopically, the oil film is composed of a single inhibitor molecule arranged on the metal surface.From the microscopic molecular level and electronic structure, the process of chemical adsorption between single molecule and metal surface is essentially the interaction between lone pair electrons of nitrogen atom in molecule and d-orbital of Zn atom to form coordination bond.the chemical adsorption energy and the strength of the coordination bond can be calculated by the quantum chemistry method, and the corrosion inhibition performance can be predicted.imidazoline compounds I, II, III, IV, V and VI were calculated and studied

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Summary

Introduction

Imidazoline type corrosion inhibitor is a kind of adsorption type corrosion inhibitor with good anticorrosion effect. There are many imidazoline derivatives because of different raw materials and different substituents on imidazoline ring.There are many reports on the experimental studies of these compounds.[1-6]Relatively speaking, there are few reports about the theoretical research, but there is no report about the relationship between molecular structure and corrosion inhibition performance by quantum chemistry method.The chemical adsorption energy of imidazoline series, series compounds and Zn atom has been calculated by quantum chemistry method, and the relationship between the adsorption energy and the corrosion inhibition property has been discussed

Computational models and methods
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