Chemistry Africa, Journal Year: 2023, Volume and Issue: 7(2), P. 671 - 687
Published: Oct. 2, 2023
Language: Английский
RSC Advances, Journal Year: 2023, Volume and Issue: 13(36), P. 25391 - 25407
Published: Jan. 1, 2023
Diazomethane (CH2N2) presents a notable hazard as respiratory irritant, resulting in various adverse effects upon exposure. Consequently, there has been increasing concern the field of environmental research to develop sensor material that exhibits heightened sensitivity and conductivity for detection adsorption this gas. Therefore, study aims provide comprehensive analysis geometric structure three systems: CH2N2@MgO (C1), CH2N2@YMgO (CY1), CH2N2@ZrMgO (CZ1), addition pristine MgO nanocages. The investigation involves theoretical employing DFT/ωB97XD method at GenECP/6-311++G(d,p)/SDD level theory. Notably, examination bond lengths within cage yielded specific values, including Mg15-O4 (1.896 Å), Mg19-O4 (1.952 Mg23-O4 thereby offering valuable insights into structural properties interactions with CH2N2 Intriguingly, after interaction, length variations were observed, exhibiting shorter bonds showcasing longer bonds. Meanwhile, displayed bonds, except Mg19-O4, suggesting increased stability due distances. further investigated electronic properties, revealing changes energy gap influenced electrical sensitivity. Zr@MgO, CH2N2@MgO, CH2N2@YMgO, CH2N2@ZrMgO, indicating weak on surface. Conversely, Y@MgO showed decrease energy, strong interaction. pure surface exhibited ability donate accept electrons, an 4.799 eV. Surfaces decorated yttrium zirconium decreased energies highest occupied molecular orbital (HOMO) lowest unoccupied (LUMO), well gap, Zr@MgO had before adsorption, but C1 significantly higher implying also examined density states, demonstrating significant its surfaces adsorption. Moreover, techniques employed, natural (NBO), quantum theory atoms molecules (QTAIM), noncovalent interaction (NCI) analysis, which provided bonding, charge density, intermolecular interactions. findings contribute deeper understanding sensing mechanisms gas nanocage surfaces, shedding light conductivity, recovery time. These results hold significance gas-sensing applications basis exploration development field.
Language: Английский
Citations
31
Journal of Molecular Liquids, Journal Year: 2023, Volume and Issue: 390, P. 122950 - 122950
Published: Aug. 31, 2023
Language: Английский
Citations
30
Next Nanotechnology, Journal Year: 2025, Volume and Issue: 8, P. 100155 - 100155
Published: Jan. 1, 2025
Language: Английский
Citations
1
Heliyon, Journal Year: 2023, Volume and Issue: 9(10), P. e20706 - e20706
Published: Oct. 1, 2023
Despite the fact that n-corannulene oligomers (n = 1-4) have a variety of electronic and optical properties, including ability to be tuned potential used as light-harvesting materials, there has not been computational assessment their structural, electronic, properties. Herein, evaluation concerned materials regarding potent use in solar cell technology conducted via DFT/CAM-B3LYP M062X/6-311+G level theory. It was observed calculated 1st frequency n-Corannulene were 144.15, 106.36, 48.96 42.21 respectively. Notably, computed cohesive energy value increased number Corannulene units increases while characteristics revealed chemical activity structures rose. Both calculation techniques demonstrate HOMO decreasing LUMO based on external electric field (EF) effect. The findings demonstrated EF intensity increases, gap (Eg/eV |EHOMO-ELUMO|) these molecular systems decreases which can attributed decrease electron transfer barrier. 4-Corannulene showed highest wave length adsorption for investigated compound at 546.18 nm, with oscillator strength 0.2708 lowest transition 2.2700 eV, arising from S0-S1 (H-L) major percentage contribution 93.34 % comparison compounds. We are hopeful this research will help experimental researchers understand n-Corannulene, specifically 4-corannulene, powerful material applications ranging cell, photovoltaic properties many others.
Language: Английский
Citations
21
Chemical Physics Impact, Journal Year: 2023, Volume and Issue: 7, P. 100291 - 100291
Published: Aug. 27, 2023
The concerning toxicity associated with Hydroxyurea (HU), an anticancer drug used in cancer treatment, has spurred significant attention within the research community over years. To address this adverse effect, there is a critical need for smart and targeted delivery system (Nano carrier) that can effectively deliver to tumor site while minimizing side effects patient. In study, we employed density functional theory computations at (DFT)/ωB97XD/6-311++G (d, p) level of evaluate adsorption properties functionalized boron-doped graphene (BGP) surfaces, namely COOH@BGP, NH2@BGP, OH@BGP, HU drug. electronic analysis revealed COOH@BGP/HXU (M2) exhibited most favorable reactivity energy gap value 5.3756eV, making it reactive surface compared other complexes investigated. Moreover, comprehensive natural bond orbital was conducted investigate hyper-conjugative effects, hybridization, charge transfer, H-bonding interactions systems studied. results confirmed following trend: HXU-COOH@BGP > HXU-OH@BGP (K2) HXU-NH2@BGP (Q2). Additionally, topological (QTAIM) Non-covalent interaction (NCI) were performed ascertain forces play. strongly support electrostatic force M2 complex, suggesting presence hydrogen facilitate doped surface's ability bind HXU enhance smooth investigated Furthermore, studies negative values, indicating adsorption. Among all analyzed complexes, nanocarrier demonstrated suitable characteristics These findings hold promise development efficient could potentially mitigate treatment outcomes."
Language: Английский
Citations
19
Talanta Open, Journal Year: 2023, Volume and Issue: 8, P. 100252 - 100252
Published: Aug. 24, 2023
Recent attention has been directed towards the role of greenhouse gases, including methane (CH4), carbon dioxide (CO2), and ammonia (NH3), in driving climate change global warming by trapping heat within Earth's atmosphere. This ignited an escalating interest among researchers to devise sensor materials capable efficiently detecting monitoring these gases. Herein, a novel interface material composed boron (B) nickel (Ni) encapsulated graphene/PEDOT matrix (B_Ni@GP_PEDOT) was subjected comprehensive simulations employing density functional theory (DFT) at B3LYP-GD3(BJ)/Def2-SVP level theory. The primary objective assess potential B_Ni@GP_PEDOT capturing targeted ruminant outcomes molecular dynamics unveiled favorable interaction between all three with CO2 displaying strongest attractive interaction. Interestingly, also revealed substantial rise system temperature during interaction, indicative significant energy transfer from gases solid structure. Furthermore, insightful evolution band gap observed, signifying increased stability. Specifically, sequence B_Ni@GP_PEDOT_NH3 < B_Ni@GP_PEDOT_CH4 B_Ni@GP_PEDOT_CO2 established, corresponding ascending energies 1.30 1.49 1.72 1.78 eV, respectively. Intriguingly, analysis mechanistic adsorption behavior studied indicated varying degrees for adsorption: B_Ni@GP_PEDOT_NH3, -0.273, -0.191, -0.047 nature adsorbent adsorbates meticulously explored using Quantum Theory Atoms Molecules (QTAIM) Non-Covalent Interaction (NCI) analysis, yielding that perfectly aligned. observed have more stable configuration
Language: Английский
Citations
17
Materials Science in Semiconductor Processing, Journal Year: 2024, Volume and Issue: 174, P. 108245 - 108245
Published: Feb. 20, 2024
Language: Английский
Citations
8
ChemistrySelect, Journal Year: 2023, Volume and Issue: 8(42)
Published: Nov. 8, 2023
Abstract Fluvoxamine has been proven in studies to improve the immune system by reabsorbing serotonin and be beneficial limiting spread of covid‐19 (in early stages disease). The interaction between pristine fluvoxamine drug serotonin, as well NO 2 /NH doped was investigated this work using quantum theory atom molecule (QTAIM) density‐functional (DFT) at B3LYP/6‐311+G (d,p) (gas phase water media) computational level. NH doping on significantly increased adsorption energy improved dipole moment, solvent energy, chemical hardness/softness, charge/energy transfer. On other hand, according results study, compared had no significant effect electronic properties such HOMO/LUMO orbital its gap. From results, binding most stable structure (Complex‐A) measured 12.59 11.65 kcal/mol. Based analysis, an assessment stability studied systems gas reveals following trend: Fluvoxamine‐NH2>Fluvoxamine‐NO2>Fluvoxamine‐NH2/Ser>Fluvoxamine‐NO2/Ser, with corresponding gaps 4.12, 2.65, 1.98, 1.63 eV, respectively. Therefore, is a harmless does not change drug. It seems that increasing absorption functional group can help reduce therapeutic dose make more effective.
Language: Английский
Citations
14
Surfaces and Interfaces, Journal Year: 2024, Volume and Issue: 51, P. 104779 - 104779
Published: July 20, 2024
Nanomaterials for drug detection are crucial in pharmaceutical research, especially cancer therapy applications like nitrosourea. The purpose of this work was to examine the sensitivity Al24N24 and B24N24 nanocages nitrosourea by using density functional theory (DFT). Different analyses were performed such as adsorption energy (Eads) studies, frontier molecular orbitals (FMOs), natural bond (NBO), global indices reactivity, UV-Vis electrostatic potential (MEP), non-covalent interaction (NCI), quantum atoms molecules (QTAIM) sensor mechanism. on shows highest values energies with value −59.239, −55.986, −51.019 kcal/mol O/6m-AN, plan/6m-AN, plan/8m-AN respectively. On other hand, complexes show fewer notable presence plan/6m-BN, O/4m-BN, plan/8m-BN that have −11.064, −10.983, −10.064 gap decrease from 4.120 eV 6.493 respectively bare nanocage showing these cages (NUr) detection. FMOs studies reveal among all designed lowest is present O/4m-AN having a 2.913 eV. Moreover, reactivity suggest increase softness 0.2427 0.3433 O/4m-AN. Similarly, also increases 0.1540 cage 0.3012 O/B-BN. Sensitivities NUr O/B-BN, plan/6m-BN 0.896, 0.870, 0.834 0.815 recovery time BN very short 7.53 × 10-12 s O/N-BN. Topological analysis predict nature between AN nanocages. electrical conductivity increased after process. 4.41 1012 S/m due low 2.91 mechanism reflects high narrow gaps. Thus, could be fine candidate delivery vehicle treat cancer.
Language: Английский
Citations
5
Zeitschrift für Physikalische Chemie, Journal Year: 2024, Volume and Issue: 238(6), P. 1123 - 1149
Published: Jan. 12, 2024
Abstract Gas sensors exhibit significant potential due to their widespread use in various applications, such as food packaging, indoor air quality assessment, and real-time monitoring of man-made gas emissions mitigate global warming. The utilization nanostructured materials for sensor adsorbent surfaces has seen remarkable growth over time, though substantial efforts are still needed develop more efficient adsorbents. Consequently, this study investigates the viability metal-doped quantum dots (QDs) prospective gas-sensing adsorption materials. Density functional theory (DFT) calculations employing 6-311 + G(d,p) basis set three functionals (B3LYP, B3LYP-GD3(BJ), ɷB97XD) were utilized investigation. Three environmentally health-significant gases (C 6 H , CO 2 S) chosen adsorbates on arsenic (As) cobalt (Co) functionalized QDs assess performance sensing capabilities resulting QD surfaces. analysis encompassed computation energy, thermodynamic properties, non-covalent interactions, natural bond orbital analysis, other topological aspects both gases. outcomes indicate that GP_As surface exhibits a lower energy gap, rendering it reactive sensitive toward respective S). Moreover, calculated energies investigated systems favorability spontaneity. Notably, our findings suggest QD_As possess superior S compared examined; nonetheless, all studied demonstrate capacities C
Language: Английский
Citations
4