Computational Exploration of Phenolic Compounds in Corrosion Inhibition: A Case Study of Hydroxytyrosol and Tyrosol DOI Open Access
Hassane Lgaz, Han‐Seung Lee

Materials, Год журнала: 2023, Номер 16(18), С. 6159 - 6159

Опубликована: Сен. 11, 2023

The corrosion of materials remains a critical challenge with significant economic and infrastructural impacts. A comprehensive understanding adsorption characteristics phytochemicals can facilitate the effective design high-performing environmentally friendly inhibitors. This study conducted computational exploration hydroxytyrosol (HTR) tyrosol (TRS) (potent phenolic compounds found in olive leaf extracts), focusing on their reactivity iron surfaces. Utilizing self-consistent-charge density-functional tight-binding (SCC-DFTB) simulations, molecular dynamics (MD) quantum chemical calculations (QCCs), we investigated molecules' structural electronic attributes interactions SCC-DFTB results highlighted that HTR TRS coordinated atoms when adsorbed individually, but only maintained bonding alongside TRS. At individual adsorption, had interaction energies -1.874 -1.598 eV, which became more negative put together (-1.976 eV). MD simulations revealed parallel under aqueous vacuum conditions, demonstrating higher energy. analysis parameters, including global local descriptors, offered crucial insights into reactivity, stability, interaction-prone atomic sites. QCCs fraction transferred electron ∆N aligned results, while other parameters purely isolated molecules failed to predict same. These findings pave way for potential advancements anticorrosion strategies leveraging compounds.

Язык: Английский

Unravelling the mechanism of tyrosinase inhibition by arylpiperidine and arylpiperazine derivatives: A computational approach DOI
Lucas Sousa Martins,

Beatriz Alves Bentes,

Tricia Naicker

и другие.

Computational and Theoretical Chemistry, Год журнала: 2025, Номер unknown, С. 115085 - 115085

Опубликована: Янв. 1, 2025

Язык: Английский

Процитировано

1
Synthesis of Novel α-Carboxylate-β-Bismethylsulfanyl Pyrazolyl Schiff Base Derivatives: Targeting DNA gyrase in Antibacterial activity DOI
Ankita Garg,

Dolar Dureja,

Anjali Vijeata

и другие.

Journal of Molecular Structure, Год журнала: 2025, Номер unknown, С. 141954 - 141954

Опубликована: Март 1, 2025

Язык: Английский

Процитировано

1
Definition of the Pnictogen Bond: A Perspective DOI Creative Commons
Arpita Varadwaj, Pradeep R. Varadwaj, Helder M. Marques

и другие.

Inorganics, Год журнала: 2022, Номер 10(10), С. 149 - 149

Опубликована: Сен. 21, 2022

This article proposes a definition for the term pnictogen bond and lists its donors, acceptors, characteristic features. These may be invoked to identify this specific subset of inter- intra-molecular interactions formed by elements Group 15 which possess an electrophilic site in molecular entity.

Язык: Английский

Процитировано

38
Amplified Spontaneous Emission from Zwitterionic Excited-State Intramolecular Proton Transfer DOI
Atul Shukla, Van T. N. Mai, Velayudhan V. Divya

и другие.

Journal of the American Chemical Society, Год журнала: 2022, Номер 144(30), С. 13499 - 13510

Опубликована: Июль 21, 2022

The unique four-level photocycle characteristics of excited-state intramolecular proton transfer (ESIPT) materials enable population inversion and large spectral separation between absorption emission through their respective enol keto forms. This leads to minimal or no self-absorption losses, a favorable feature in acting as an optical gain medium. While conventional ESIPT with enol-keto tautomerism process are widely known, zwitterionic materials, particularly those high photoluminescence, scarce. Facilitated by the synthesis characterization new family 2-hydroxyphenyl benzothiazole (HBT) fluorene substituents, HBT-Fl1 HBT-Fl2, we herein report first efficient lasing material (HBT-Fl2). HBT-Fl2 not only shows remarkably low solid-state amplified spontaneous (ASE) threshold 5.3 μJ/cm2 ASE peak at 609 nm but also exhibits photostability. Coupled its substantially Stokes shift (≈236 ≈10,390 cm-1) extremely small overlap emission, comprehensive density functional theory (DFT) time-dependent DFT studies reveal HBT-Fl2. In opposition π-delocalized observed analogue parent HBT, instead charge redistribution conjugation. structural motif provides design tactic innovation for light amplification red longer-wavelength emission.

Язык: Английский

Процитировано

35
Antitubercolusic Potential of Amino-(formylphenyl) Diazenyl-Hydroxyl and Nitro-Substituted Naphthalene-Sulfonic Acid Derivatives: Experimental and Theoretical Investigations DOI
Ernest C. Agwamba, Innocent Benjamin, Hitler Louis

и другие.

Chemistry Africa, Год журнала: 2022, Номер 5(5), С. 1451 - 1467

Опубликована: Авг. 8, 2022

Язык: Английский

Процитировано

34
Adsorption of Gases on Fullerene-like X12Y12 (X = Be, Mg, Ca, B, Al, Ga, C; Y = C, Si, N, P, O) Nanocages DOI
Remya Geetha Sadasivan Nair, Arun Kumar Narayanan Nair, Shuyu Sun

и другие.

Energy & Fuels, Год журнала: 2023, Номер 37(18), С. 14053 - 14063

Опубликована: Авг. 30, 2023

Density functional theory calculations are carried out to investigate the adsorption behaviors of CO2, NO, CO, and NH3 on 12 fullerene-like X12Y12 (B12N12, Al12N12, Ga12N12, B12P12, Al12P12, Ga12P12, Be12O12, Mg12O12, Ca12O12, C12Si12, C12N12, C24) nanocages. The molecular electrostatic potential (MESP) analysis suggests that, for example, B12N12, Ga12N12 nanocages, electron-rich regions centered N atoms. deepest MESP minimum (Vmin) values suggest that replacement C atoms in C24 by XY units increases nature nanocage. Generally, CO2 is found be physisorbed, while chemisorbed NO strongly adsorbed CO An important result Vmin nanocages linearly proportional their or energies. quantum molecules strong covalent interactions CO2/Ca12O12, NO/Ca12O12, NO/C24, CO/C24, NH3/C24 systems.

Язык: Английский

Процитировано

18
Enhanced cobalt porphyrin-catalytic oxygen reduction reactions by introducing benzoyloxy substitutes DOI

Yuqin Wei,

Long Zhao,

Yongdi Liang

и другие.

Chemical Engineering Journal, Год журнала: 2023, Номер 476, С. 146575 - 146575

Опубликована: Окт. 11, 2023

Язык: Английский

Процитировано

18
Molecular structure, characterization, in vitro and in-silico studies of N,N-dimethyl aminophenyl schiff's base-chalcone hybrid DOI Creative Commons

Rajendran Nithyabalaji,

R. Ramya,

Rengarajan Kavitha

и другие.

Chemical Physics Impact, Год журнала: 2023, Номер 8, С. 100422 - 100422

Опубликована: Дек. 13, 2023

This study reports the synthesis and characterization of a novel compound, chalcone-based Schiff base (SBC), with potential applications in anti-inflammatory anti-diabetic treatments. Chalcones, known for their diverse biological activities, are combined bases, versatile compounds, to create SBC. The process involves aldol condensation formation. compound's structure is confirmed through NMR, FT-IR, mass spectroscopic analyses. UV-visible spectroscopy reveals electronic properties, molecular docking experiments indicate its interact enzymes related inflammation diabetes. Anti-inflammatory activity evaluated protein denaturation assay using bovine serum albumin. SBC demonstrates significant activity, outperforming standard drug molecules, exhibits concentration-dependent effects. In an α-amylase inhibitory assay, vital enzyme digestive diabetes, shows remarkable inhibition, surpassing performance, especially at higher concentrations. Molecular studies suggest interactions responsible displays strong binding energies inhibition constants α-amylase, indicating suitability diabetes-related studies. SBC, excellent underscore as promising candidate further biomedical research therapeutic development.

Язык: Английский

Процитировано

18
Molecular simulation of Cu, Ag, and Au-decorated Si-doped graphene quantum dots (Si@QD) nanostructured as sensors for SO2 trapping DOI
Hitler Louis, Kelechi Chukwuemeka, Ernest C. Agwamba

и другие.

Journal of Molecular Graphics and Modelling, Год журнала: 2023, Номер 124, С. 108551 - 108551

Опубликована: Июнь 29, 2023

Язык: Английский

Процитировано

17
DFT Exploration of Metal Ion–Ligand Binding: Toward Rational Design of Chelating Agent in Semiconductor Manufacturing DOI Creative Commons
Wenyuan Wang, Junli Zhu, Qi Huang

и другие.

Molecules, Год журнала: 2024, Номер 29(2), С. 308 - 308

Опубликована: Янв. 8, 2024

Chelating agents are commonly employed in microelectronic processes to prevent metal ion contamination. The ligand fragments of a chelating agent largely determine its binding strength ions. Identification ligands with suitable characteristics will facilitate the design enhance capture and removal ions from substrate processes. This study quantum chemical calculations simulate process between eleven hydrated forms Ni2+, Cu2+, Al3+, Fe3+ was quantified using energy enthalpy. Additionally, we explored interaction mechanisms explained differences abilities frontier molecular orbitals, nucleophilic indexes, electrostatic potentials, decomposition based on force fields. Based our computational results, promising structures proposed, aiming guide new address contamination issues integrated circuit

Язык: Английский

Процитировано

8