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Natural biopolymer chitosan organic compound (COC) has been used as a copper corrosion inhibitor in molar hydrochloric medium. This study was conducted by weight loss, polarization curves and electrochemical impedance spectroscopy measurements. Scanning electron microscopy, energy dispersive X-ray spectrometry and atomic force microscopy studies were used to characterize the surface of uninhibited and inhibited copper specimens. The study of the temperature effect was carried out to reveal the chemical nature of adsorption. The inhibition efficiency tends to increase by increasing inhibitor concentration to reach a maximum of 87% at 10
−1
mg L
−1
. The values of inhibitor efficiency estimated by different electrochemical and gravimetric methods indicate the performance of copper in HCl medium containing COC. Adsorption of COC was found to follow the Langmuir adsorption isotherm. In order to get a better understanding of the relationship between the inhibition efficiency and molecular structure of COC, quantum chemical and molecular dynamics simulation approaches were performed to get a better understanding of the relationship between the inhibition efficiency and molecular structure of chitosan.