An ab-initio investigation of transition metal-doped graphene quantum dots for the adsorption of hazardous CO2, H2S, HCN, and CNCl molecules

Journal of Physics and Chemistry of Solids, Год журнала: 2023, Номер 186, С. 111799 - 111799

Опубликована: Ноя. 23, 2023

Язык: Английский

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Metals (Ga, In) decorated fullerenes as nanosensors for the adsorption of 2,2-dichlorovinyldimethylphosphate agrochemical based pollutant

Scientific Reports, Год журнала: 2023, Номер 13(1)

Опубликована: Июнь 28, 2023

Owing to the fact that use of 2,2-dichlorovinyldimethylphosphate (DDVP) as an agrochemical has become a matter concern due its persistence and potential harm environment human health. Detecting addressing DDVP contamination is crucial protect health mitigate ecological impacts. Hence, this study focuses on harnessing properties fullerene (C60) carbon materials, known for their biological activities high importance, develop efficient sensor DDVP. Additionally, sensor's performance enhanced by doping it with gallium (Ga) indium (In) metals investigate sensing trapping capabilities molecules. The detection carefully examined using first-principles density functional theory (DFT) at Def2svp/B3LYP-GD3(BJ) level theory, specifically analyzing adsorption chlorine (Cl) oxygen (O) sites. energies Cl site were determined - 57.894 kJ/mol, 78.107 99.901 kJ/mol Cl_DDVP@C60, Cl_DDVP@Ga@C60, Cl_DDVP@In@C60 interactions, respectively. At O site, found be 54.400 114.060 114.056 O_DDVP@C60, O_DDVP@Ga@C60, O_DDVP@In@C60, energy analysis highlights chemisorption strength between surfaces molecule sites adsorption, indicating exhibits higher energy, which more favorable according thermodynamics analysis. Thermodynamic parameters (∆H ∆G) obtained from suggest considerable stability indicate spontaneous reaction in order O_DDVP@Ga@C60 > O_DDVP@In@C60 O_DDVP@C60. These findings demonstrate metal-decorated adsorbed biomolecule offer sensitivity detecting organophosphate

Язык: Английский

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Metals (Cu, Ag, Au) encapsulated gallium nitride nanotubes (GaNNTs) as sensors for hexabromodiphenyl ether (HBDE) emerging organic pollutant: A computational study

Journal of Saudi Chemical Society, Год журнала: 2023, Номер 27(4), С. 101667 - 101667

Опубликована: Июнь 1, 2023

This study is aimed at investigating the potential of transition metals (Cu, Ag, Au) doped gallium nitride nanotubes (GaNNTs) as sensor materials for enhanced detection hexabromodiphenyl ether (HBDE) an emerging organic pollutant that has been linked to several health problems, including developmental and neurological disorders, hormonal imbalances, cancer. Using density functional theory (DFT) method B3LYP-D3(BJ)/def2SVP level theory, pristine metal (Ag, Au, Cu) (GaNNT) nanotube sense detect HBDE was evaluated. The interaction on surface evaluated two sites, bromine (Br) oxygen (O) sites evaluate best conformation adsorption. results showed Br site preferred adsorption with binding energies −43.926 kcal/mol, kcal/mol −31.376 [email protected], protected] respectively. mechanism found be chemisorption doping GaNNT enhance conductivity sensitivity towards adsorbent. result thermodynamic assay also affirmed spontaneous favorable nature Overall, various analysis considered so far, points functionalized could used HBDE.

Язык: Английский

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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

Journal of Molecular Structure, Год журнала: 2023, Номер 1295, С. 136744 - 136744

Опубликована: Сен. 30, 2023

Язык: Английский

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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

Chemical Physics Impact, Год журнала: 2023, Номер 7, С. 100338 - 100338

Опубликована: Окт. 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.

Язык: Английский

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Single-atoms (B, P, S, Si) doping of Pt-coordinated graphitic carbon nitride (Pt@g-C3N4) nanostructured as sensors for Buprofezin (BPF) insecticide: Outlook from computational study

Journal of Organometallic Chemistry, Год журнала: 2023, Номер 1002, С. 122923 - 122923

Опубликована: Окт. 18, 2023

Язык: Английский

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Superconductivity, quantum capacitance, and electronic structure investigation of transition metals (X = Y, Zr, Nb, Mo) encapsulated silicon nanoclusters (Si59X): Intuition from quantum and molecular mechanics

Materials Today Communications, Год журнала: 2023, Номер 37, С. 107498 - 107498

Опубликована: Ноя. 4, 2023

Язык: Английский

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Silicon Carbide and Its Germanium Dopant Nanocluster Derivatives as Sensors for Chloropicrin: Perception from Density Functional Theory and Monte-Carlo MD Simulation

Silicon, Год журнала: 2023, Номер 16(2), С. 625 - 646

Опубликована: Окт. 11, 2023

Язык: Английский

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