A Comprehensive Computational Study of N-Phenylacetamide Derivatives as Corrosion Inhibitors for Copper: Insights from DFT and Molecular Dynamics

Caid, Z. Ait El; Left, D. Benmessaoud; Thoume, A.; Kellal, R.; Zertoubi, M.

doi:10.1007/s40735-023-00803-3

J Bio Tribo Corros

2023

DOI: 10.1007/s40735-023-00803-3

|View full text |Cite

A Comprehensive Computational Study of N-Phenylacetamide Derivatives as Corrosion Inhibitors for Copper: Insights from DFT and Molecular Dynamics

Z. Ait El Caid,

D. Benmessaoud Left,

A. Thoume

et al.

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...

Citation Types

Supporting

Mentioning

Contrasting

Year Published

2024

2025

Publication Types

Select...

Article5

Relationship

Self Cite0

Independent5

Authors

Journals

Cited by 16 publications

References 45 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

A Fluorometric Method for Diclofenac Determination in Liquid Formulations: Experimental and Computational Assessments

Şarkaya,

Fitoz,

Ergun

et al. 2025

ChemistrySelect

View full text Add to dashboard Cite

Diclofenac (DCF) is an important non‐steroidal anti‐inflammatory drug frequently used to relieve rheumatic pain and acute injuries. Therefore, determination of DCF in real‐life samples using an efficient and cost‐effective indirect method is vital in pharmaceutical science. The proposed novel method is based on the formation of a solid Zn‐BMHM complex (chemosensor BMHM; (E)‐1‐((((1H‐benzo[d]imidazol‐2‐yl)methyl)imino)methyl)‐5‐methylphenol) via the displacement of zinc ions from the Zn‐DCF complex in an ethanol medium. The method consists of rapid precipitation steps that prevent interference effects and a turn‐on fluorescence effect by using a chemosensor. The increase in fluorescence intensity was linearly correlated with the concentration of Zn‐DCF solution over the range of 5.0–50.0 µM (R2: 0.999) with a LOD value of 1.64 µM. The method was applied to liquid pharmaceutical formulations and obtained excellent recovery values (99.09%–103.9%). Geometry optimization, molecular orbitals, and NBO population analyses were performed using density functional theory to display the exchange reaction's characteristics between ligand DCF and chemosensor BMHM. Global reactivity parameters and local interaction sites on the DCF and BMHM were examined in detail in view of the analyzed reaction. Theoretical assessments supported the analysis of reaction selectivity towards the BMHM ligand.

show abstract

A Fluorometric Method for Diclofenac Determination in Liquid Formulations: Experimental and Computational Assessments

Şarkaya,

Fitoz,

Ergun

et al. 2025

ChemistrySelect

View full text Add to dashboard Cite

show abstract

Combined DFT and Monte Carlo simulation studies of potential corrosion inhibition properties of coumarin derivatives

Omer,

Azeez,

Kareem

et al. 2024

J Mol Model

View full text Add to dashboard Cite

Analysis and correlation between electrochemical and theoretical findings for inhibiting carbon steel corrosion in acidic environments with two carboxamide derivatives

EL Adnani,

Roby,

Youbi

et al. 2024

J Mater Sci

View full text Add to dashboard Cite

scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.

Contact Info

customersupport@researchsolutions.com

10624 S. Eastern Ave., Ste. A-614

Henderson, NV 89052, USA

This site is protected by reCAPTCHA and the Google Privacy Policy and Terms of Service apply.

Blog Terms and Conditions API Terms Privacy Policy Contact Cookie Preferences Do Not Sell or Share My Personal Information

Made with 💙 for researchers

Part of the Research Solutions Family.

A Comprehensive Computational Study of N-Phenylacetamide Derivatives as Corrosion Inhibitors for Copper: Insights from DFT and Molecular Dynamics

Cited by 16 publications

References 45 publications

A Fluorometric Method for Diclofenac Determination in Liquid Formulations: Experimental and Computational Assessments

A Fluorometric Method for Diclofenac Determination in Liquid Formulations: Experimental and Computational Assessments

Combined DFT and Monte Carlo simulation studies of potential corrosion inhibition properties of coumarin derivatives

Analysis and correlation between electrochemical and theoretical findings for inhibiting carbon steel corrosion in acidic environments with two carboxamide derivatives

Contact Info

Product

Resources

About