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

Abstract

Relationships between corrosion inhibition efficiency of two thiosemicarbazide based compounds namely; 4phenyl 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 of DFT/B3LYP with 6-31+G (2d, 2p) base sets. The structural parameters, such as energy, highest occupied molecular orbital (HOMO) energy and lowest unoccupied molecular orbital (LUMO) energy, the charge distribution of the studied inhibitors, the absolute electronegativity ( ) values were calculated and discussed using linear regression.