Hexachlorobenzene (HCB) adsorption onto the surfaces of C60, C59Si, and C59Ge: Insight from DFT, QTAIM, and NCI

Chemical Physics Impact, Journal Year: 2023, Volume and Issue: 6, P. 100234 - 100234

Published: May 25, 2023

Several reports have shown that nanomaterials been found to be effective for gas sensing application and the adsorption of hazardous organochloride. Herein, dispersion corrected density functionals; D3-B3LYP-D3, ωB97XD, M06-2X PBE0 all at 6-311G (d) basis set was used study interactions metal-doped fullerenes (silicon (C59Si) germanium (C59Ge)) with Hexachlorobenzene (C6Cl6) molecule. The properties adsorbents viz; pure fullerene nanocage (C60) doped system; Silicon Germanium (C59Ge) were investigated in terms reactivity, stability, bond order, intermolecular interaction, van der waals, weak interaction as well energy. reactivity levels examined surfaces observed within same range B3LYP-D3/6-311G level theory 5.996 eV, 5.309 5.188 eV C60, C59Si C59Ge respectively. From our calculation energies; high negative value -1.010 suggests surface adsorbs hexachlorobenzene better comparison other is thermodynamically favored. results natural orbitals (NBO), quantum atoms molecules (QTAIM), non-covalent (NCI) consistent across systems favored physical adsorption.

Language: Английский

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Adsorption of Gases on Fullerene-like X₁₂Y₁₂ (X = Be, Mg, Ca, B, Al, Ga, C; Y = C, Si, N, P, O) Nanocages

Energy & Fuels, Journal Year: 2023, Volume and Issue: 37(18), P. 14053 - 14063

Published: Aug. 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.

Language: Английский

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Adsorption of drugs on B₁₂N₁₂ and Al₁₂N₁₂ nanocages

RSC Advances, Journal Year: 2024, Volume and Issue: 14(43), P. 31756 - 31767

Published: Jan. 1, 2024

The adsorption behavior of twelve drug molecules (5-fluorouracil, nitrosourea, pyrazinamide, sulfanilamide, ethionamide, 6-thioguanine, ciclopirox, 6-mercaptopurine, isoniazid, metformin, 4-aminopyridine, and cathinone) on B

Language: Английский

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First-principles study of adsorption and sensing properties of Re and Tc-doped gallium nitride nanotube (GaNNT) for oil-dissolved gases

Results in Chemistry, Journal Year: 2023, Volume and Issue: 5, P. 100980 - 100980

Published: Jan. 1, 2023

In this study, the density functional theory (DFT) method at B3LYP-GD3BJ/def2svp level of computation was employed to elucidate adsorption properties oil-dissolved gases; ethyl (C2H2), methane (CH4), and hydrogen (H2) gas molecule on pure, rhenium (Re), technetium (Tc) doped GaNNT. The results frontier molecular orbitals shows that doping Re Tc GaNNT surface increases conductive sensitivity surfaces towards investigated molecules. ([email protected]) enhances stabilization donor acceptor before after considered DOS each these materials is influenced by presence dopants Tc. atoms significantly energy in for complexes. molecules its counterparts were analyzed compared calculating structure obtain most stable structures. We calculated energies found CH4 adsorbed positively all systems, but H2 more effectively with an Eads −0.008 eV. Positive values weak are outcome other adsorptions. Additionally, systems experienced substantial adsorptions following complexation C2H2. equivalent C2H2GaNNT, C2H2[email protected], protected] –32.550 eV, –32.061 −31.685 respectively. GaNNT, hand, believed adsorb C2H2 better than 32.550 a adsorbent high negative Eads, it inappropriate sensing due minimal conductivity change.

Language: Английский

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Theoretical modelling of the structure, reactivity, and the application of Co (II), Cu (II), and Ni (II) Schiff base complexes as sensor materials for phosgene (COCl2) gas

Chemical Physics Impact, Journal Year: 2023, Volume and Issue: 7, P. 100352 - 100352

Published: Oct. 26, 2023

Co(II), Cu(II), and Ni(II) quinolyl Schiff base complexes of (E)-1-(quinolin-2-yl)-N-(quinolin-8yl)methan- imine (E)-2-((quinolin-8-ylimino)methyl)quinolin-8-ol that were designed here, have been the focus theoretical simulations based on density functional theory at ɷB97XD/def2svp level computation to examine their potential act effectively as phosgene gas adsorbent materials. According our findings for electronic properties, surfaces' energy gaps significantly increased during complexation with molecules. It was discovered improved in conductivity stability adsorption Ni_Str01_Cl became more conductive. The variation HOMO LUMO energies graphically depicted State (DOS) plots. For all complexes, significant intramolecular interactions between filled unfilled orbitals observed. Co_Str02 also exhibited maximum perturbation energies, which shows it is stable investigated adsorption. active sites realized from MESP map are clear evidence capacity studied Topology analysis suggests both covalent nature noncovalent interaction. Furthermore, non-covalent interaction demonstrated weak bonded vdW type metal molecule. This good COCl2 molecule adsorbing complexes. From calculation, Ni-Str01_Cl observed negative -6.531 eV a short distance strong chemisorption whereas positive found other Hence, Ni_Str01 considered better compared surfaces. groundwork using bases detect molecules laid by current research.

Language: Английский

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Therapeutic Delivery Potential of Covalent Organic Framework (COF): Intuition from Theoretical Calculations

ChemistrySelect, Journal Year: 2024, Volume and Issue: 9(3)

Published: Jan. 18, 2024

Abstract Regardless of the benefits, pharmaceutical companies are reticent to engage further in covalent organic framework‐based drug development and delivery systems, preferring rather explore preexisting chemical compound libraries for delivery. As such, this study aims account efficacy frameworks (COFs) seven conventional drugs: Acetaminophen, Clodronic Acid, Hydroxyurea, Mercaptoporine, Thiotepa, Tioguanine, Arsenic trioxide. Herein, Gaussian 16 software package is employed purpose optimizing systems at DFT/ωB97XD/def2svp level theory. Substantially, nature inter‐ intra‐ molecular interactions between COF each drugs utilized resulted re‐adjustment orbitals yielded a distinct set results most reactive least stable vice versa as deducible from magnitudes highest occupied orbital lowest unoccupied (HOMO‐LUMO) gaps. Furthermore, natural bond (NBO) indicates that interacting molecules exhibit similar stability reactivity, evidenced by proximity their mean stabilization energies. Additionally, topological analysis revealed positive interaction occurred Acetaminophen_COF, acid_COF, Hydroxyurea_COF, Tioguanine_COF. Also, adsorption studies demonstrate above‐mentioned have weak kinetics when they interact with investigated COF. Strong adsorbing contacts were detected trioxide, Tioguanine order trioxide_COF < Hydroxyurea_COF Tiog_COF, corresponding values −9.413 kcal/mol, −12.550 −17.570 respectively. Overall, hypothesizes delivering various studied through biological Mercaptopurine high reactivity would be better adsorbed on it, well longer recovery time desorption due surface.

Language: Английский

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Interactions between DNA and the acridine intercalator: A computational study

Computational Biology and Chemistry, Journal Year: 2024, Volume and Issue: 109, P. 108029 - 108029

Published: Feb. 12, 2024

Language: 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, Journal Year: 2023, Volume and Issue: 1002, P. 122923 - 122923

Published: Oct. 18, 2023

Language: Английский

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Adsorption profiles of chlorinated industrial gases on metal (Cu, Mn and Ni) doped fullerenes using DFT, QTAIM and NCI analysis

Chemical Papers, Journal Year: 2023, Volume and Issue: 78(2), P. 1303 - 1316

Published: Nov. 16, 2023

Language: Английский

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Theoretical Investigation of Single‐Atoms Encapsulated by Fullerenes (C59X: X=As, Ga, Ge) as Biosensors For Uric Acid (UA)

ChemistrySelect, Journal Year: 2023, Volume and Issue: 8(42)

Published: Nov. 8, 2023

Abstract This work focuses on comparative investigation of three different doped surfaces a nano‐cage C 59 As, Ga and Ge to understand their sensitivity ability adsorbed uric acid (UA). is done using the density functional theory (DFT) computation, employing ωB97XD/def2SVP level theory. After interaction with UA, FMO results reveal that UA@C As more reactive Eg=5.1911 eV stable Eg=5.3304 eV, while relatively Eg=5.2145 eV. Geometric optimization analysis reveals shows best least adsorption distance (1.9437 Å) good (1.9674 poorest (3.6370 Å). The calculated thermodynamic parameters deduced compared complexes, due fact values ℇ ° +ℇ ZPE , +G corr +H +E tot are less negative in compound Ga. Negative E ads (−0.5968 eV), (−1.8798 eV) (−1.1656 were observed from studies its sensor mechanism implying an enhanced chemical was manifested this indicates presence covalent interaction. Similarly, result energy (E int ) have 22.3978 greater than (21.5832 far (2.4593 there by confirming be strongly interacted. However, all has shown promising biomarker candidate for adsorbing although also demonstrated UA candidate.

Language: Английский

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