1‐formyl‐3‐phenyl‐5‐aryl‐2‐pyrazoline derivatives as corrosion inhibitors of steel in acidic medium: Computational simulation sstudy
Journal Title: Journal of New technology and Materials - Year 2018, Vol 8, Issue 1
Abstract
Quantum chemical calculations and Molecular dynamic (MD) simulations were performed on two synthesized pyrazoline derivatives namely: 1‐Formyl‐3‐phenyl‐5‐(4‐methylphenyl)‐2‐pyrazoline (P1) and 1‐Formyl‐3‐phenyl‐ 5‐(4‐chlorophenyl) ‐2‐pyrazoline (P2) in order to study their reactivity and adsorption behavior towards steel corrosion. Quantum chemical parameters such as EHOMO, ELUMO, energy gap (ΔE), fraction of electron transfers (ΔN) and Fukui index have been studied. Moreover, Molecular dynamics simulation is performed to simulate the best adsorption configuration of the investigated inhibitors on Fe (1 1 0) surface. DFT results indicate that the active sites of the molecules were mainly located on the pyarazoline ring and on the carbonyl group. The binding strength of the studied inhibitor molecules on Fe surface follows the order P1>P2, which is in good agreement with the results of quantum chemical calculations.
Authors and Affiliations
I. Selatnia, A. Sid
Keywords
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