Theoretical evaluation of boron carbide nanotubes as non-enzymatic glucose sensors

Chemical Physics Letters, Год журнала: 2023, Номер 823, С. 140510 - 140510

Опубликована: Апрель 12, 2023

Язык: Английский

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Impact of Polythiophene ((C₄H₄S)_n; n = 3, 5, 7, 9) Units on the Adsorption, Reactivity, and Photodegradation Mechanism of Tetracycline by Ti-Doped Graphene/Boron Nitride (Ti@GP_BN) Nanocomposite Materials: Insights from Computational Study

ACS Omega, Год журнала: 2023, Номер 8(45), С. 42340 - 42355

Опубликована: Окт. 30, 2023

This study addresses the formidable persistence of tetracycline (TC) in environment and its adverse impact on soil, water, microbial ecosystems. To combat this issue, an innovative approach by varying polythiophene ((C4H4S)n; n = 3, 5, 7, 9) units subsequent interaction with Ti-doped graphene/boron nitride (Ti@GP_BN) nanocomposites was applied as catalysts for investigating molecular structure, adsorption, excitation analysis, photodegradation mechanism within framework density functional theory (DFT) at B3LYP-gd3bj/def2svp method. reveals a compelling correlation between adsorption potential their corresponding behaviors, particularly notable fifth seventh configuration. These exhibit distinct patterns, characterized energy levels 1.3406 924.81 nm wavelengths unit 1.3391 925.88 unit. Through exploring deeper, examination exciton binding emerges pivotal factor, bolstering outcomes derived from both UV–vis transition analysis exploration. Notably, calculated energies 0.120 0.103 eV containing 5 7 segments, respectively, provide confirmation our findings. convergence data reinforces integrity earlier analyses, enhancing understanding intricate electronic energetic interplay these systems. sheds light promising polythiophene/Ti-doped nanocomposite efficient candidate TC photodegradation, contributing to advancement sustainable environmental remediation strategies. conducted theoretically; hence, experimental studies are needed authenticate use studied degrading TC.

Язык: Английский

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Elucidating the mechanistic sensing capability of novel tetragonal graphene quantum dot towards tobacco alkaloids: a DFT study

Structural Chemistry, Год журнала: 2024, Номер 35(6), С. 1755 - 1776

Опубликована: Апрель 13, 2024

Язык: Английский

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High resolution far-infrared synchrotron spectroscopy of 2-furfural conformers: Fundamental and hot bands

The Journal of Chemical Physics, Год журнала: 2024, Номер 161(1)

Опубликована: Июль 3, 2024

In the continuity of a previous jet-cooled rovibrational study trans and cis conformers 2-furfural in mid-infrared region (700-1750 cm-1) [Chawananon et al., Molecules 28 (10), 4165 (2023)], present work investigates far-infrared spectroscopy using long path absorption cell coupled to high-resolution Fourier transform spectrometer synchrotron radiation at AILES beamline SOLEIL synchrotron. Guided by anharmonic calculations, vibrational energy levels excited-state rotational constants are sufficiently predictive for complete assignment all fundamental combination bands up 700 cm-1, as well analysis 4 (1) low-frequency modes trans-(cis-)2-furfural. A global simulation, including lines microwave millimeter-wave assigned [Motiyenko J. Mol. Spectrosc., 244, 9 (2007)] provides reliable set ground- parameters involving ring torsion, bending, puckering 2-furfural. second step, several hot band sequences, mainly lowest frequency CHO torsion mode, is carried out. Reliable values some coefficients obtained experimentally could serve benchmark validating advanced calculations related these large amplitude motions flexible molecules.

Язык: Английский

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Exploring the Sensitivity of Bowl-shaped Silicon Carbide Nanocluster towards G-Series Nerve Agents: A Density Functional Theory Approach

Silicon, Год журнала: 2024, Номер 16(15), С. 5757 - 5770

Опубликована: Авг. 19, 2024

Язык: Английский

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