Title of article :
Theoretical Investigation to Corrosion Inhibition Efficiency of Some Chloroquine Derivatives Using Density Functional Theory
Author/Authors :
Ogunyemi ، Babatunde Temitope Department of Chemistry - Federal University Otuoke , Latona ، Dayo Felix Department of Chemistry - Osun state University , Ayinde ، Abraham Abiodun Department of Chemistry - University of Ibadan , Adejoro ، Isaiah Ajibade Department of Chemistry - University of Ibadan
Abstract :
In this work, the potential of corrosion inhibition of four chloroquine derivatives; N4-(7-Chloroquinolin-8-ol-4-yl)-N1,N1-diethylpentane-1,4 diamine (M2), N4-(7-Chloroquinolin-8-amino-4-yl)-N1,N1-diethylpentane-1,4 diamine (M3) and N4-(5-bromo-7-Chloroquinolin-8-amino-4-yl)-N1,N1-diethylpentane-1,4-diamine (M4) were investigated. Their chemical descriptors which include molecular volume, softness, chemical hardness, electronegativity, fraction (ΔN) and electrophilicity index (ω) dipole moments, surface of the molecule, and electronic parameters which include the EHOMO (the highest occupied molecular orbital of energy); ELUMO (lowest unoccupied molecular orbitals of energy) and energy gap (ELUMO-EHOMO) were calculated using the DFT/B3LYP/6-311 G approach. The results revealed an established correlation between the electronic structures and the quantum parameters of the studied molecules together with their inhibition efficiency toward corrosion process. Also chloroquine derivatives with –NH3 substituent: M3 and M4 were predicted to have enhanced inhibition efficiency.
Keywords :
corrosion , chloroquine , Density functional theory , Inhibition Efficiency
Journal title :
Advanced Journal of Chemistry, Section A: Theoretical, Engineering and Applied Chemistry
