Carbenes trapping on Aluminum-Magnesium surface implanted with Silicon, Germanium, Tin: Promising of semiconductors by molecular modeling approach DOI Open Access
Fatemeh Mollaamin, Majid Monajjemi

Applied Chemical Engineering, Journal Year: 2023, Volume and Issue: 7(1)

Published: Dec. 14, 2023

Al-Mg surface doped silicon, germanium and tin is theoretically studied using first-principles density functional theory (DFT) at the CAM-B3LYP/EPR-III, LANL2DZ,6-31+G(d,p) level of to explore chemical adsorption corrosion inhibition organic carbenes through coating process. The fluctuation NQR estimated inhibiting role pyridine its derivatives (picoline, 3-picoline,4-picoline,2,4-lutidine) for (Si, Ge, Sn)-doped alloy nanosheet due concerning nitrogen in benzene ring related heterocyclic compounds becoming close monolayer nanosurface Al-Mg-X (X = Si, Sn) nanoalloys. NMR spectroscopy remarks that has maximum band wavelengths approximately between 10 ppm–2000 ppm accompanying sharpest peaks inhibitors → which are ppm–100 ppm. IR exhibited with frequency intra-atomic interaction leads us most influence vicinage atoms generated inter-atomic interaction. spectrum complexes [inhibitor Sn)] observed range 500 cm−1–3500 cm−1. This work exhibits proper monitoring mechanism by Langmuir can illustrate aluminum nanoalloys an investigation their structural thermodynamic properties. investigates characteristics, structure, projected state (PDOS) nanoalloy Sn elements increasing molecules coatings article be helpful a applications uses study energy storage air pollution or water contamination. Many different approaches such as coatings, alloying doping adopted protect surface.

Language: Английский

Mn-doped covalent organic framework (COF), graphene, and their nanocomposite (Mn@GP/COF) as sensors for oil-dissolved gases in transformer: A computational study DOI
Ismail O. Amodu, Monsurat Alarape Raimi,

Miracle N. Ogbogu

et al.

Materials Today Communications, Journal Year: 2024, Volume and Issue: 38, P. 108363 - 108363

Published: Feb. 12, 2024

Language: Английский

Citations

10
Surface modification of transition metals (TM: Mn, Fe, Co) decorated Pt-doped carbon quantum dots (Pt@CQDs) nanostructure as nonenzymatic sensors for nitrotyrosine (a biomarker for Alzheimer): Perspective from density functional theory DOI
Innocent Benjamin, Bassey O. Ekpong, Hewa Y. Abdullah

et al.

Materials Science in Semiconductor Processing, Journal Year: 2024, Volume and Issue: 174, P. 108245 - 108245

Published: Feb. 20, 2024

Language: Английский

Citations

8
The effect of chemically functionalized C60-nanocages as sorbents and sensors for methamphetamine drug: A DFT and QTAIM study DOI
Hamid Hadi, Chih‐Huang Lai, Daniel C. Agurokpon

et al.

Diamond and Related Materials, Journal Year: 2023, Volume and Issue: 141, P. 110722 - 110722

Published: Dec. 14, 2023

Language: Английский

Citations

15
Derivative of aminoresin as potent anti-virulence agent: Synthesis, spectral (FT-IR, UV, NMR) analysis, molecular docking, effect of polar solvation dynamics, and quantum chemical investigation DOI
Chioma B. Ubah,

N. Mujafarkani,

S. Ambika

et al.

Journal of Molecular Structure, Journal Year: 2023, Volume and Issue: 1295, P. 136744 - 136744

Published: Sept. 30, 2023

Language: Английский

Citations

9
The iron group transition-metal (Fe, Ru, Os) coordination of Se-doped graphitic carbon (Se@g-C3N4) nanostructures for the smart therapeutic delivery of zidovudine (ZVD) as an antiretroviral drug: a theoretical calculation perspective DOI Creative Commons

F Nelson,

Hitler Louis, Innocent Benjamin

et al.

RSC Advances, Journal Year: 2023, Volume and Issue: 13(48), P. 34078 - 34096

Published: Jan. 1, 2023

This study employed density functional theory (DFT) computational techniques at the ωB97XD/def2svp level of to comprehensively explore electronic behavior Fe-group transition metal (Fe, Ru, Os) coordination Se-doped graphitic carbon (Se@g-C3N4) nanosystems in smart delivery zidovudine (ZVD), an antiretroviral drug. The HOMO-LUMO results interactions show a general reduction energy gap values across all complexes following order: ZVD_Se@C3N4 < ZVD_Ru_Se@C3N4 ZVD_Fe_Se@C3N4 ZVD_Os_Se@C3N4. exhibits smallest post-interaction band 3.783 eV, while ZVD_Os_Se@C3N4 presents highest 5.438 eV. Results from corrected adsorption (BSSE) revealed that Os_Se@C3N4 and Ru_Se@C3N4 demonstrated more negative energies -2.67 -2.701 respectively, pointing favorable interaction between ZVD these systems, thus potentially enhancing drug efficiency. investigation into release mechanism adsorbents involved comprehensive examination dipole moment influence pH, shedding light on controlled ZVD. Additionally, investigating decomposition analysis (EDA) exhibited same total -787.7 kJ mol-1. intriguing similarity their levels suggested stability was governed by factors beyond reactivity, possibly due intricate orbital interactions. Furthermore, analyzing bond dissociation showed systems enthalpy values, indicating were exothermic both surface levels, suggesting processes emitted heat, contributing surrounding thermal energy.

Language: Английский

Citations

6
Geometry optimization, impact of solvation on the spectral (FT-IR, UV, NMR) analysis, Quantum chemical parameters, and the bioactivity of feruloyltyramine as a potential anti-Lassa virus agent via molecular docking DOI Creative Commons

Antai E. Eyo,

Gulack A. Obadiah,

Innocent Benjamin

et al.

Chemical Physics Impact, Journal Year: 2023, Volume and Issue: 7, P. 100338 - 100338

Published: Oct. 11, 2023

The unrelenting menace of the Lassa virus, characterized by its high mortality rate and potential for global dissemination, underscores an urgent call comprehensive eradication to safeguard public health. In light this, this research embarked on extensive investigation trans-N-feruloyltyramine (FLTM), a compound derived from Cissampelos pareira. This study encompassed thorough examination structural characteristics, utilizing spectroscopic analyses including FT-IR, UV, NMR, with aim elucidating electronic, structural, biological properties. Seamlessly integrating experimental theoretical approaches at DFT/B3LYP/def2SVP level theory in FLTM_dmso, FLTM_gas, FLTM_H2O, FLTM_MeOH solvation. Moreover, solvation dynamic simulation highlighted FLTM's heightened total energy enhanced solubility across dimethyl sulfoxide (DMSO), water (H2O), methanol (MeOH) phases, signifying efficient distribution target sites emphasizing as drug candidate. Conversely, FLTM_gas exhibited lower energy. Electronic properties further elucidated reactivity kinetic stability, FLTM_DMSO displaying lowest gap among solvents corresponding values 1.4168, 4.2159, 4.2175, 4.2749 eV. These findings mirrored compound's higher stability compared FLTM_MeOH, aligning principles chemical hardness softness. Results molecular docking introduced FLTM fever treatment candidate, surpassing Ribavirin binding affinities virus receptors. energies -6.5 kcal/mol, -7.2 -8.2 kcal/mol 7UOT, 3MX5, 3MX2, respectively, establishing interactions crucial amino acid residues. strongly advocate efficacy, meriting vitro vivo investigations clinical validation.

Language: Английский

Citations

6
RETRACTED ARTICLE: Single-atoms (N, P, S) encapsulation of Ni-doped graphene/PEDOT hybrid materials as sensors for H2S gas applications: intuition from computational study DOI Creative Commons
Innocent Benjamin, Hitler Louis, Festus O. Ogungbemiro

et al.

Scientific Reports, Journal Year: 2023, Volume and Issue: 13(1)

Published: Nov. 1, 2023

Abstract This comprehensive study was dedicated to augmenting the sensing capabilities of Ni@GP_PEDOT@H 2 S through strategic functionalization with nitrogen, phosphorus, and sulfur heteroatoms. Governed by density functional theory (DFT) computations at gd3bj-B3LYP/def2svp level theory, investigation meticulously assessed performance efficacy electronically tailored nanocomposites in detecting H gas—a corrosive byproduct generated sulfate reducing bacteria (SRB), bearing latent threats infrastructure integrity especially oil gas industry. Impressively, analysed systems, comprising S, N_Ni@GP_PEDOT@H P_Ni@GP_PEDOT@H S_Ni@GP_PEDOT@H unveiled both structural electronic properties noteworthy distinction, thereby substantiating their heightened reactivity. Results adsorption studies revealed distinct energies (− 13.0887, − 10.1771, 16.8166, 14.0955 eV) associated respectively Ni@GP_PEDOT systems. These disparities vividly underscored diverse strengths adsorbed on surfaces, significantly accentuating robustness as a premier adsorbent, fuelled notably strong sulfur-surface interactions. Fascinatingly, sensor descriptor findings multifaceted facets pivotal for detection. Ultimately, molecular dynamic simulations corroborated cumulative findings, collectively underscoring significance this propelling domain detection device innovation.

Language: Английский

Citations

5
Innovative 8-hydroxyquinoline derivatives as corrosion inhibitors for mild steel in hydrochloric acid: a quantum chemical and experimental study DOI

A. Bouabbadi,

Mohamed Rbaa, Otmane Kharbouch

et al.

Canadian Metallurgical Quarterly, Journal Year: 2024, Volume and Issue: unknown, P. 1 - 22

Published: Oct. 14, 2024

This study explores the inhibitory action of two novel organic compounds, namely diethyl 1-((8hydroxyquinolin-5-yl)methyl)−2,6-dimethyl-4-(p-tolyl)−1,4-dihydropyridine-3,5-dicarboxylate (PR1) and 1-((8-hydroxyquinoline-5-yl) methyl)−2,6-dimethyl-4-(4-nitrophenyl)−1,4dihydropyridine-3,5-dicarboxylate (PR2), on mild steel (MS) corrosion in 1M HCl. Using a combination quantum chemical experimental methodologies, evaluates performance these inhibitors through electrochemical techniques, including potentiodynamic polarisation (PDP) impedance spectroscopy (EIS), complemented by surface analysis via scanning electron microscopy (SEM) X-ray (EDX). Key findings reveal that both PR1 PR2 exhibit significant rise protection with concentration, reaching an impressive peak 95.3% at 10−3 M for PR2. The demonstrate mixed-type inhibition properties adhere to Langmuir adsorption isotherm. Detailed confirms creation defensive film metal surface, correlating observed results.

Language: Английский

Citations

1
Exploring the Potential of Compounds Isolated from Laranthus micranthus for the Treatment of Benign Prostatic Hyperplasia: Comprehensive Studies on Spectroscopic, Reactivity, and Biological Activity DOI

Richard U. Ukpanukpong,

Adindu E. Azubuike,

Eyuwa I. Agwupuye

et al.

Chemistry Africa, Journal Year: 2023, Volume and Issue: 7(2), P. 671 - 687

Published: Oct. 2, 2023

Language: Английский

Citations

2
Molecular modeling of Si60 fullerene and Nb-doped Si60 fullerene nanomaterials for SO2, NO2 and CO2 gas sensing DOI
Ernest C. Agwamba, Maxwell-Borjor Achuk Eba, Ibtehaj F. Alshdoukhi

et al.

Materials Science and Engineering B, Journal Year: 2023, Volume and Issue: 299, P. 117022 - 117022

Published: Nov. 28, 2023

Language: Английский

Citations

2