Correction to: “Experimental, DFT and QSAR models for the discovery of new pyrazines corrosion inhibitors for steel in oilfield acidizing environment” [Int. J. Electrochem. Sci., 15 (2020) 9066 - 9080; doi: 10.20964/2020.09.72]

Obot, I.B.; Minerals, Dhahran

doi:10.20964/2020.10.172

Cited by 1 publication

(1 citation statement)

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“…SAR analysis helps to predict the inhibition efficiency of new compounds based on their structural features, thus aiding in the rational design and optimization of corrosion inhibitors. 8,9 In a recent paper, Y. Chen et al have synthesized two novel morpholinyl mannich bases namely 3-morpholino-1-phenylpropan-1-one (MB1) and 3-morpholino-1-phenyl-3-(pyridin-4yl) propan-1-one (MB2) and then investigated their inhibitory performance against N80 steel corrosion in 1.0 M HCl solution using several laboratory techniques. 10 However, there is no computational work has been performed yet to comprehend the experimental observation related to the previous study.…”

Section: Introductionmentioning

confidence: 99%

The power of novel morpholinyl Mannich bases to protect N80 steel against corrosion in acidic environment: DFT and SAR investigations

KOUCHKAR,

KHIOUANI,

HACHANI

et al. 2024

Rev.Roum.Chim.

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In this research article, we investigate the corrosion inhibition properties of two novel morpholinyl mannich bases namely 3-morpholino-1-phenylpropan-1-one (MB1) and 3-morpholino-1-phenyl-3-(pyridin-4-yl) propan-1-one (MB2). To establish a link between their corrosion inhibition efficacy and molecular characteristics, we employ a comprehensive approach involving the calculation of DFT-derived global and local reactivity parameters, as well as structure-activity relationship (SAR) indices. The obtained values of the global reactivity indices including dipole moment, energy gap, hardness, and softness show a positive correlation with the experimental data earlier reported. Fukui functions give a comprehensive reactive scheme exhibiting the atoms responsible for the electronic transfer. SAR parameters such as molecular volume (V), surface area (SA), and the polarizability (α) were found to be in good accordance with the experimental inhibition effectiveness order.

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Section: Introductionmentioning

confidence: 99%