Molecular modelling of compounds used for corrosion inhibition studies: a review

EE Ebenso, C Verma, LO Olasunkanmi… - Physical Chemistry …, 2021 - pubs.rsc.org
Molecular modelling of organic compounds using computational software has emerged as a
powerful approach for theoretical determination of the corrosion inhibition potential of …

[HTML][HTML] Amino acids and their derivatives as corrosion inhibitors for metals and alloys

B El Ibrahimi, A Jmiai, L Bazzi, S El Issami - Arabian Journal of Chemistry, 2020 - Elsevier
In the last two decades, research in the field of corrosion inhibitors had been directed toward
the goal of using cheap effective molecules of low or non-negative environmental impact to …

[HTML][HTML] Molecular modeling of organic corrosion inhibitors: Calculations, pitfalls, and conceptualization of molecule–surface bonding

A Kokalj - Corrosion Science, 2021 - Elsevier
Molecular modeling of corrosion inhibitors has gained momentum in the last decade. This
paper describes various approaches, starting with the so-called MEPTIC (Molecular …

Assessment of the electrostatic binding of ferrocenylmethyl-nitroaniline derivatives to DNA: a combined experimental and theoretical study

T Lanez, M Feizi-Dehnayebi, E Lanez - Journal of Molecular Structure, 2024 - Elsevier
The present study investigates the electrostatic binding interactions between
ferrocenylmethylnitroaniline derivatives and DNA using a combination of experimental and …

Development of tripodal imine metal chelates: Synthesis, physicochemical inspection, theoretical studies and biomedical evaluation

HA Qasem, FN Sayed, M Feizi-Dehnayebi… - Inorganic Chemistry …, 2024 - Elsevier
Direct condensation of 2-acetylferrocene with tris (2-aminoethyl) amine resulted in a novel
tripodal imine ligand (L). Treatment of the metals' chlorides (Fe 3+, Cr 3+, Co 2+, Ni 2+, Cu …

Corrosion inhibition of mild steel by two new S-heterocyclic compounds in 1 M HCl: experimental and computational study

D Daoud, T Douadi, H Hamani, S Chafaa, M Al-Noaimi - Corrosion Science, 2015 - Elsevier
The inhibition ability of a new S-heterocyclic Schiff base (SB) and the corresponding amine
(DBTDA) towards mild steel corrosion in HCl solution was studied at various concentrations …

One-dimensional polymer of copper with salicylic acid and pyridine linkers: Synthesis, characterizations, solid state assembly investigation by hirshfeld surface …

MN Tahir, KS Munawar, M Feizi-Dehnayebi… - Journal of Molecular …, 2024 - Elsevier
A new one-dimensional polymeric copper complex [Cu (DNSA) py] with salicylic acid and
pyridine was synthesized and characterized by many techniques, including FT-IR, UV …

Development of QSAR-based (MLR/ANN) predictive models for effective design of pyridazine corrosion inhibitors

TW Quadri, LO Olasunkanmi, ED Akpan… - Materials Today …, 2022 - Elsevier
Twenty pyridazine derivatives with previously reported experimental data were utilized to
develop predictive models for the anticorrosion abilities of pyridazine-based compounds …

Adsorption and corrosion inhibition of new synthesized thiophene Schiff base on mild steel X52 in HCl and H2SO4 solutions

D Daoud, T Douadi, S Issaadi, S Chafaa - Corrosion science, 2014 - Elsevier
Abstract (NE)-N-(thiophen-3-ylmethylidene)-4-({4-[(E)-(thiophen-2-ylmethylidene) amino]
phenyl} m-ethyl) aniline (L) was synthesized and its inhibiting action on the corrosion of mild …

Molecular dynamic and quantum chemical calculations for phthalazine derivatives as corrosion inhibitors of mild steel in 1 M HCl

AY Musa, RTT Jalgham, AB Mohamad - Corrosion Science, 2012 - Elsevier
The abilities of phthalazine derivatives, including phthalazine (PT), phthalazone (PTO) and
phthalhydrazide (PTD), to inhibit the corrosion of mild steel in 1M HCl at 30° C were studied …