Quantum chemical calculation for synthesis some thiazolidin-4-one derivatives

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1308, P. 138055 - 138055

Published: March 20, 2024

Language: Английский

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Synthesis of polyaniline, polypyrrole, and poly(aniline-co-pyrrole) in deep eutectic solvent: a comparative experimental and computational investigation of their structural, spectral, thermal, and morphological characteristics

Chemistry of Heterocyclic Compounds, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 7, 2025

Language: Английский

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Interaction Regularity of Biomolecules on Mg and Mg-Based Alloy Surfaces: A First-Principles Study

Coatings, Journal Year: 2023, Volume and Issue: 14(1), P. 25 - 25

Published: Dec. 25, 2023

Adsorbed molecules can modulate the behavior of magnesium (Mg) and Mg alloy in biomedical applications. The interaction regularity mechanism biomolecules (such as amino acids, dipeptides, tripeptide) on a Mg(0001) surface, influence dipole correction, effects alloying elements electronic structure were investigated this study using first-principles calculations. Specifically, adsorption energy (Eads) functional groups (-NH2, -COOH -CN3H4), acids (arginine (Arg), glycine (Gly), aspartic acid (Asp)), dipeptides (arginine–glycine (Arg-Gly), glycine–aspartic (Gly-Asp), arginine–aspartic (Arg-Asp)), arginine–glycine–aspartic (RGD) tripeptide systematically calculated. Dipole correction slightly enhanced between surfaces, but Eads trend remained unchanged. addition improved Mg-based surfaces. This will be fundamental importance understanding surfaces provide possibilities for surface modification design materials.

Language: Английский

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Spectroscopic characteristics, stability, reactivity, and corrosion inhibition of AHPE-dop compounds incorporating (B, Fe, Ga, Ti): A DFT investigation

Next Materials, Journal Year: 2024, Volume and Issue: 3, P. 100184 - 100184

Published: March 28, 2024

This study employs density functional theory (DFT) approach with Gaussian-09 W and Gauss view-05 programs, utilizing the DFT/B3LYP level of (method) /6–31(d, p) basis set, to assess stability reactivity chemical compounds which include AHPE-dop-B, AHPE-dop-Fe, AHPE-dop-Ga, AHPE-dop-Ti. Frontier molecular orbital (FMO) analysis is conducted determine energies HOMO, LUMO, their energy gap. Various properties, including ELUMO, EHOMO, total ΔE, electronegativity (χ), hardness (η), softness (σ), electrophilicity index (ω), nucleophilicity (ε), potential (Pi), dipole moment (μ) are explored. Neutrality elucidated through ionization (IE) electron affinity (EA). The band gap (Egap) determined comprehend hardness. Thermochemical optical properties explanations map theory, Fukui function, non-covalent interactions (NCI), electrostatic (ESP) map, RDG Using gas-phase Monte Carlo simulations, investigated adsorption on Fe (110) metal surfaces. optimized structures AHPE-dop-Ti, ground state −692.85, −1931.25, −2590.67, −1517.11au, respectively, demonstrate energetics these compounds. analyzes FT-IR bands for mentioned elements, focusing vibrational modes. shifts in IR spectra reveal peaks corresponding C-H stretching, C-H2 bending, C-C bands. stretching modes O-H, N-H2, benzene rings also Additionally, Raman spectroscopy employed characterize (AHPE-dop-B, AHPE-dop-Ti) molecules, revealing peak locations due changes influenced by atomic masses electrical configurations elements.

Language: Английский

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The inhibitor activity of some azo compound derivatives using density functional theory and molecular dynamics simulations

Computational and Theoretical Chemistry, Journal Year: 2024, Volume and Issue: 1237, P. 114645 - 114645

Published: May 17, 2024

Language: Английский

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Investigation of corrosion inhibition and adsorption properties of quinoxaline derivatives on metal surfaces through DFT and Monte Carlo simulations

Corrosion Reviews, Journal Year: 2024, Volume and Issue: 42(6), P. 775 - 793

Published: July 19, 2024

Abstract This work presents a multiscale theoretical investigation into the potential of quinoxaline derivatives (Q1–Q6) as corrosion inhibitors for various metals (Fe(110), Cu(111), and Al(110)). Employing combined approach combining density functional theory (DFT) Monte Carlo simulations, we explore relationship between molecular structure, electronic properties, adsorption behavior. Density dynamics simulations (MDS) were used to investigate characteristics diverse compounds. The study included key parameters including highest occupied orbital energy ( E HOMO ), lowest unoccupied LUMO gap g ) , dipole moment, global hardness, softness σ ionization I electron affinity A electronegativity χ back-donation b−d electrophilicity ω transfer, nucleophilicity ε total (sum zero-point energies). These alongside energies (following trend Q6 > Q2 Q3 Q4 Q5 Q1), are identify promising inhibitor candidates establish structure–property relationships governing their effectiveness. results suggest that efficiency increases with decreasing frontier orbitals. Notably, protonated state exhibits high reactivity, low stability, strong adsorption, making it candidate further exploration. comprehensive offers crucial insights conceptual development new powerful inhibitors.

Language: Английский

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Spectroscopic Characteristics, Stability, Reactivity, and Corrosion Inhibition of AHPE-dop Compounds Incorporating (B, Fe, Ga, Ti): A DFT Investigation

Research Square (Research Square), Journal Year: 2024, Volume and Issue: unknown

Published: Feb. 1, 2024

Abstract This study employs density functional theory (DFT) with Gaussian-09W and Gauss view-05 programs, utilizing the DFT/B3LYP/6-31(d, p) basis set, to assess stability reactivity of chemical compounds which include AHPE-dop-B, AHPE-dop-Fe, AHPE-dop-Ga, AHPE-dop-Ti. Frontier molecular orbital (FMO) analysis is conducted determine energies HOMO, LUMO, their energy gap. Various properties, including ELUMO, EHOMO, total ΔE, electronegativity (χ), hardness (η), softness (σ), electrophilicity index (ω), nucleophilicity (ε), potential (Pi), dipole moment (μ) are explored. Neutrality elucidated through ionization (IE) electron affinity (EA). The band gap (Egap) determined comprehend hardness. Thermochemical optical properties explanations map theory, Fukui function, non-covalent interactions (NCI), RDG approach Using gas-phase Monte Carlo simulations, investigated adsorption on Fe (110) metal surfaces. optimized structures AHPE-dop-Ti, ground state -692.85, -1931.25, -2590.67, -1517.11, respectively, demonstrate energetics these compounds. analyzes FT-IR bands for mentioned elements, focusing vibrational modes. shifts in IR spectra reveal peaks corresponding C-H stretching, 2 bending, C-C bands. stretching modes O-H, N-H , benzene rings also Additionally, Raman spectroscopy employed characterize (AHPE-dop-B, AHPE-dop-Ti) molecules, revealing peak locations due changes influenced by atomic masses electrical configurations elements.

Language: Английский

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Computational Study of Some Urolithin Derivatives-based Biomass Corrosion Inhibitors on the Fe (110), Cu(111) and Al(111) Surface

ARO-The Scientific Journal of Koya University, Journal Year: 2025, Volume and Issue: 13(1), P. 49 - 64

Published: Feb. 6, 2025

Corrosion poses a significant economic and environmental burden, highlighting the need for sustainable corrosion inhibitors. This study investigates potential of urolithin derivatives (UroE, UroM5, UroM6, UroM7) as eco-friendly inhibitors Fe(110), Cu(111), Al(111) surfaces. The research uses Density Functional Theory (DFT) calculations Monte Carlo (MC) simulations to compute quantum chemical parameters, Fukui function, noncovalent interactions. results show that compounds with strong hydrogen bonding interactions form more robust bonds metal surface, potentially leading enhanced protection. UroM5 demonstrates superior stability lower reactivity due its high band gap energy. MC reveal adsorption energies on surfaces follow trend: > UroM6 UroE UroM7, suggesting stronger binding affinity these metals. Thermal characteristics, particularly Gibbs free energy, were also investigated. suggest temperature increase from 825 1000 K may induce transition physisorption chemisorption all chemicals surface. These comprehensive analyses provide valuable insights into mechanism efficiency inhibitors, paving way development novel anti-corrosion materials.

Language: Английский

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Delving Ethyl 2-Oxo-2H-Chromene-3-Carboxylate as a Corrosion Inhibitor for Aluminum in Acidic Environments

Oriental Journal Of Chemistry, Journal Year: 2025, Volume and Issue: 41(1), P. 57 - 65

Published: Feb. 28, 2025

Preserving metals by inhibiting corrosion is crucial; however, many traditional inhibitors are environmentally hazardous due to their toxicity and non-biodegradability. Therefore, this study proposes ethyl 2-oxo-2H-chromene-3-carboxylate as an eco-friendly inhibitor. The analysis was carried out on aluminum in a hydrochloric acid molar solution using gravimetry Density Functional Theory (DFT). findings revealed that exhibited significant inhibition with efficiency of 90.5% at concentration 5.10-4 M 45°C. adsorption behavior followed the Temkin model, indicating favorable surface interactions. Additionally, lower activation energy inhibited medium endothermic dissolution aluminum, indicated calculated thermodynamic parameters, suggest chemical adsorption. DFT calculations negative fraction (ΔN = -0.153 eV), chemisorption facilitated electron transfer from 3s orbital 2-oxo-2H-chromene-3-carboxylate. Frontier highlighted active sites O16, C9, C13 atoms, supporting mechanisms molecular

Language: Английский

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DFT and Monte Carlo Study of Chalcone Compounds as Corrosion Inhibitors: Influence of Various Substituents (R = Cl, Br, CH3, OCH3, NH2, OH, N(CH3)2, H, COOH)

Computational and Theoretical Chemistry, Journal Year: 2025, Volume and Issue: unknown, P. 115161 - 115161

Published: March 1, 2025

Language: Английский

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