Evaluating novel piperazine derivatives as aluminum corrosion inhibitor: a computational study DOI
P. S. Desai,

R. T. Vashi

Anti-Corrosion Methods and Materials, Journal Year: 2024, Volume and Issue: unknown

Published: Nov. 20, 2024

Purpose The aim of this study is to evaluate the corrosion inhibitory properties three piperazine derivatives – Ethyl 5-(piperazine-1-yl) benzofuran-2-carboxylate (EPBC), 5-[4–(1-tert-butoxyethenyl) piperazin-1-yl]-1-benzofuran-2-carboxamide (BBPC) and Tert-butyl-4–(2-(ethoxycarbonyl)benzofuran-5-yl)-piperazine-1-carboxylate (TBPC) on Al surfaces in presence hydrochloric acid (HCl). research uses density functional theory (DFT) molecular dynamics simulations explore effectiveness these as inhibitors understand their adsorption behavior at level. Design/methodology/approach This a computational approach using DFT various levels (B3LYP/6–31+G(d,p), B3LYP/6–311+G(d,p), WB97XD/DGDZVP) calculate essential quantum chemical parameters such energy gap (ΔE), ionization (I), absolute electronegativity ( χ ), electron affinity (E), dipole moment (µ), softness (s), fraction transferred (ΔN) hardness η ). Fukui function local indices are used assess sites for electrophilic nucleophilic attacks inhibitors. Molecular performed analyze (110) surface locator method. Theoretical methods like provide parameters, explaining inhibitor reactivity, whereas simulate (110), both supporting correlating with experimental inhibition efficiency trends. Findings demonstrates that all exhibit strong surface, high energies, good solubility low toxicity, making them effective acidic environments. Among three, TBPC showed superior performance, particularly HCl, due its optimal electronic stable (1 1 0) surface. Originality/value contributes field by combining calculations dynamic potential comprehensively. work advances understanding mechanisms organic metal offers detailed analysis.

Language: Английский

Transition Metal Complexes of Turmeric Schiff Base: A New Avenue for the Development of Antioxidant, Anti‐Inflammatory, and Preliminary Anticancer Therapies via In Silico, In Vitro, and In Vivo Assessments DOI Open Access
Samuel Michael, Porkodi Jeyaraman, Bhuvaneswari Marimuthu

et al.

Applied Organometallic Chemistry, Journal Year: 2024, Volume and Issue: unknown

Published: Nov. 24, 2024

ABSTRACT In the current study, Knoevenagel condensates mediated by ultrasound were created using cinnamaldehyde and physiologically active curcumin. These have been reacted with 4‐aminoantipyrene to create curcumin Schiff bases. The octahedral geometry of synthesized transition metal complexes is verified a range analytical methods spectroscopic techniques. It interesting note that viscosity tests against calf thymus‐DNA UV–visible absorption titration are used confirm synthetic drugs intercalative binding effectiveness. VLS3D online program was utilized examine properties SWISS ADME. experimental validation antioxidant anti‐inflammatory activity demonstrates theoretical expectations align findings. minimum inhibitory concentration values show they more effective microbes than ligand. Density functional theory simulations performed at B3LYP/6–31G(d) level complexes' thermodynamic stability physiological accessibility. Every molecule has docked bovine serum albumin 3v03 enzyme.

Language: Английский

Citations

1
Evaluation of Cytotoxicity, Chemical Composition, Antioxidant Potential, Apoptosis Relationship, Molecular Docking, and MM-GBSA Analysis of Rumex crispus Leaf Extracts. DOI
Burak Tüzün

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: unknown, P. 140791 - 140791

Published: Nov. 1, 2024

Language: Английский

Citations

1
Structural studies and physicochemical properties of indium(III) complexes with 2-formyl-8-hydroxyquinoline-derived hydrazones DOI

Alexandre B. de Carvalho,

Bruna V. Paes,

Ana P. A. Oliveira

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1322, P. 140557 - 140557

Published: Oct. 31, 2024

Language: Английский

Citations

0
Antifungal, Antibacterial and DNA binding profile of three novel Zn(II), Cd(II) and Hg(II) Complexes of a pyrazole-based Schiff-base ligand: Synthesis, Crystal structures, DFT studies and spectroscopic investigation DOI
Suman Mandal, Ankika Bhakat, Keka Sarkar

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1323, P. 140738 - 140738

Published: Nov. 13, 2024

Language: Английский

Citations

0
Evaluating novel piperazine derivatives as aluminum corrosion inhibitor: a computational study DOI
P. S. Desai,

R. T. Vashi

Anti-Corrosion Methods and Materials, Journal Year: 2024, Volume and Issue: unknown

Published: Nov. 20, 2024

Purpose The aim of this study is to evaluate the corrosion inhibitory properties three piperazine derivatives – Ethyl 5-(piperazine-1-yl) benzofuran-2-carboxylate (EPBC), 5-[4–(1-tert-butoxyethenyl) piperazin-1-yl]-1-benzofuran-2-carboxamide (BBPC) and Tert-butyl-4–(2-(ethoxycarbonyl)benzofuran-5-yl)-piperazine-1-carboxylate (TBPC) on Al surfaces in presence hydrochloric acid (HCl). research uses density functional theory (DFT) molecular dynamics simulations explore effectiveness these as inhibitors understand their adsorption behavior at level. Design/methodology/approach This a computational approach using DFT various levels (B3LYP/6–31+G(d,p), B3LYP/6–311+G(d,p), WB97XD/DGDZVP) calculate essential quantum chemical parameters such energy gap (ΔE), ionization (I), absolute electronegativity ( χ ), electron affinity (E), dipole moment (µ), softness (s), fraction transferred (ΔN) hardness η ). Fukui function local indices are used assess sites for electrophilic nucleophilic attacks inhibitors. Molecular performed analyze (110) surface locator method. Theoretical methods like provide parameters, explaining inhibitor reactivity, whereas simulate (110), both supporting correlating with experimental inhibition efficiency trends. Findings demonstrates that all exhibit strong surface, high energies, good solubility low toxicity, making them effective acidic environments. Among three, TBPC showed superior performance, particularly HCl, due its optimal electronic stable (1 1 0) surface. Originality/value contributes field by combining calculations dynamic potential comprehensively. work advances understanding mechanisms organic metal offers detailed analysis.

Language: Английский

Citations

0