Quantum Chemical Study on the Corrosion Inhibition of Copper Using Some Thiosemicarbazides and Tetrazoles

Abdul-Khalik Younis ,Ibrahim M Ghayad ,Fatma Kandemi̇rlı

doi:10.7176/cmr/11-2-04

Abstract

Relationships between corrosion inhibition efficiency of two thiosemicarbazide based compounds namely; 4-phenyl thiosemicarbazide (PTSC), Salicylaldehyde thiosemicarbazone (STSC) and 4 tetrazole derivative; 5-Mercapto-1-methyltetrazole (MMTA), 5-(3-Pyridyl)-1H-tetrazole (PyTA), 5-Amino-tetrazole mono hydrate (ATA) and 5-phenyl tetrazole (PTA) and their molecular electronic properties have been theoretically studied at the level (More details are available in the full paper) Keywords: Thiosemicarbazides and Tetrazoles , structural parameters DOI : 10.7176/CMR/11-2-04

Highlights

Organic compounds having a π bond and a heteroatom such Oxygen; Nitrogen and Sulfur have been widely used [1,2,3] as corrosion inhibitors
It is widely recognized that organic inhibitors typically promote the formation of chelates on the metal surface, by transferring electrons from the organic compound to the metal and forming a coordination covalent bond during the chemical adsorption process [6, 7]
The purpose of this study is to propose theoretical studies on the electronic and molecular structures for some thiosemicarbazide and tetrazole derivatives and determine the relationship between the quantum chemical descriptor parameter obtained from the molecular structure of the compound and the inhibition efficiency of the compounds

Summary

Introduction

Organic compounds having a π bond and a heteroatom such Oxygen; Nitrogen and Sulfur have been widely used [1,2,3] as corrosion inhibitors. The inhibitor molecule may be physically or chemically adsorbed on the corrosive metal surface. It is widely recognized that organic inhibitors typically promote the formation of chelates on the metal surface, by transferring electrons from the organic compound to the metal and forming a coordination covalent bond during the chemical adsorption process [6, 7]. The planarity (Π) and the lonely electron pairs in the heteroatoms are important features that determine the adsorption of these molecules on the metallic surface by transferring electrons from the organic compounds to the metal and forming a coordinate covalent bond during the chemical adsorption. Tetrazoles derivatives have been used as preservatives for copper alloys [15,16,17]

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