Molecular modeling of the structural, electronic, excited state dynamic, and the photovoltaic properties of the oligomers of n-corannulene (n = 1–4)

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

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Intermolecular interactions of cytosine DNA nucleoside base with Gallic acid and its Methylgallate and Ethylgallate derivatives

ChemistrySelect, Journal Year: 2023, Volume and Issue: 8(9)

Published: Feb. 28, 2023

Abstract 3,4,5‐trihydroxybenzlic acid (gallic acid) and its derivatives exist mostly as secondary metabolites of the phenol family found in plants. Herein, interaction gallic ( GA ), methylgallic MGA ethylgallic EGA ) with cytosine (the most reactive part DNA) has been studied detail using first principle density functional theory (DFT). Several configurations between selected have investigated DFT at M06‐2X/6‐31+G(d,p) theoretical method, topological analysis based on quantum atoms‐in‐molecule (QTAIM), noncovalent (NCI) which aid understanding interactions compounds. The results obtained from energy decomposition (EDA) show that methylgallate largest cytosine, along strongest H‐bond is best suited for drug design due to lowest value stabilization site 1.Similarly, weak were observed DNA −0.02 0.01 a.u a sparing trace H bond non‐covalent (NCI). reactivity compound depicts be reactive. Although competes favorably, this study, however, revealed great potential derivatives: having design. Their applications are vast hinged antioxidant properties, especially pharmaceutical industry and, hence, form basis an effective class phytomedicines.

Language: Английский

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Modeling of Cu, Ag, and Au-decorated Al12Se12 nanostructured as sensor materials for trapping of chlorpyrifos insecticide

Computational and Theoretical Chemistry, Journal Year: 2023, Volume and Issue: 1226, P. 114218 - 114218

Published: June 27, 2023

Language: Английский

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Functionalized boron doped graphene (BGP) as smart nanocarrier for delivery of hydroxyurea (HU) drug

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

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Spectroscopic, structural, and intermolecular interactions of 4-(2-hydroxy-3-methoxybenzylideneamino)-N-(5-methylisoxazol-3-yl)benzenesulfonamide enol-imine and keto-amine isomers

Journal of Molecular Structure, Journal Year: 2023, Volume and Issue: 1279, P. 134978 - 134978

Published: Jan. 15, 2023

Language: Английский

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Metals (B, Ni) encapsulation of graphene/PEDOT hybrid materials for gas sensing applications: A computational study

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

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Heteroatoms (B, N, and P) doped on nickel-doped graphene for phosgene (COCl2) adsorption: insight from theoretical calculations

Materials Today Sustainability, Journal Year: 2022, Volume and Issue: 21, P. 100294 - 100294

Published: Dec. 16, 2022

Language: Английский

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The effect of chemically functionalized C60-nanocages as sorbents and sensors for methamphetamine drug: A DFT and QTAIM study

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

Published: Dec. 14, 2023

Language: Английский

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Organochlorine detection on transition metals (X=Zn, Ti, Ni, Fe, and Cr) anchored fullerenes (C₂₃X)

ChemistrySelect, Journal Year: 2023, Volume and Issue: 8(2)

Published: Jan. 12, 2023

Abstract Herein, the Kohn‐Sham K density functional theory (DFT) approach has been employed to investigate adsorption and sensing efficacy of C 23 X (X=Zn, Ti, Ni, Fe, Cr) nanoclusters towards a selected organochlorine derivative (chloronaphthalene). CLN@C Ti ( T1 ) Cr (C1) complexes indicated stronger as confirmed by energy values −68.3384 −49.3581 Kcal/mol. Also, higher change in charge transfers −1.7134 −1.0414 observed C1 respectively this result was further strengthened dipole moment analysis. surfaces reflect 5.7126 4.7552 D respectively, indicating separation interactions upon chloronaphthalene (CLN). Rich blue color possessed all 3D isosurface Reduced Density Gradient (RDG) plots, signifies presence very strong force attraction hydrogen bond interaction. These results are consistent with topological analysis those mechanisms, thus, leading conclusive scientific report that exhibit relatively better for detection CLN. Hence, it can be coupling future sensor device CLN molecule.

Language: Английский

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Molecular Simulation of the Effect of Electron Donor/Acceptor Groups on Fluvoxamine/Serotonin Interactions as a Strategy for COVID‐19 Mitigation

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

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