Theoretical Investigation to Corrosion Inhibition Efficiency of Some Chloroquine Derivatives Using Density Functional Theory
Journal: Advanced Journal of Chemistry-Section A (Vol.3, No. 4)Publication Date: 2020-05-01
Authors : Babatunde Temitope Ogunyemi; Dayo Felix Latona; Abraham Abiodun Ayinde; Isaiah Ajibade Adejoro;
Page : 485-492
Keywords : corrosion; chloroquine; Density functional theory; Inhibition Efficiency;
- Theoretical Investigation to Corrosion Inhibition Efficiency of Some Chloroquine Derivatives Using Density Functional Theory
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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.
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Last modified: 2020-04-18 22:53:56