Estimation of the Efficiency of Corrosion Inhibition by Zn-Dithiocarbamate Complexes: a Theoretical Study

Mustafa M Kadhim,Ahmed S M Al-Janabi,Layla A Al Juber

doi:10.24996/ijs.2021.62.9(si).3

Abstract

Seven Zn-dithiocarbamate complexes were suggested as corrosion inhibitors. Density functional theory (DFT) was used to predict the ability of inhibition. Room temperature conditions were applied to suggest the optimization of complexes, physical properties, and corrosion parameters. In addition, the HOMO, LUMO, dipole moment, energy gap, and other parameters were used to compare the inhibitors efficiency. Gaussian 09 software with LanL2DZ basis set was used. Total electron density (TED) and electrostatic surface potential (ESP) were utilized to show the sites of adsorption according to electron density.

Highlights

Metal complexes of dithiocarbamate compounds have been the substance of a recently growing interest because it possesses a wide range of applications in agricultural science, medicine, industry, and analytical and organic chemistry [1,2,3,4,5,6,7,8,9,10]Iraqi Journal of Science, 2021, Vol 62, No 9(Special Issue) pp: 3323-3335The corrosion of metal is considered as the most serious problem in the field of industry [11]
The quantum chemical calculations were performed by Gaussian-09 software package with complete geometry optimizations [34, 35] that applied for the inhibitors which shown in (Figure- 1) by using the density functional method (DFT, B3LYP/LanL2DZ) [36]
This process involves the fragment molecular orbital (FMO) of the border, which gives the contribution through the inverse of the energy requirement of the stability of the difference in orbital energy (ΔE = energy LUMO (ELUMO)-EHOMO)

Summary

Introduction

Metal complexes of dithiocarbamate compounds have been the substance of a recently growing interest because it possesses a wide range of applications in agricultural science, medicine, industry, and analytical and organic chemistry [1,2,3,4,5,6,7,8,9,10]Iraqi Journal of Science, 2021, Vol 62, No 9(Special Issue) pp: 3323-3335The corrosion of metal is considered as the most serious problem in the field of industry [11]. The most favorable types of compounds is those that contain polar atoms, such as oxygen, sulfur, phosphorus, nitrogen etc., which include a single pair of electrons that can be attracted to the metal surface by the adsorption process, forming a protective layer [13]. Dithiocarbamate is a ligand that can act as a corrosion inhibitor due to the presence of sulfur and nitrogen as electronegative atoms [14]. Many studies were published that involve the utilization of metal-dithiocarbamate compounds (such as Zn(II) NIsopropylbenzyldithiocarbamate) as corrosion inhibitors [15,16,17].

Results

Conclusion