Titanium and copper tailoring of fullerene (Cu-Ti@C60) as a sensor nanostructured for toxic gas pollutants: A DFT study

Diamond and Related Materials, Journal Year: 2025, Volume and Issue: unknown, P. 112147 - 112147

Published: Feb. 1, 2025

Language: Английский

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Molecular Level Non‐Covalent Interactions Between Celecoxib and Valdecoxib and Some Common Polar Solvents

Advanced Theory and Simulations, Journal Year: 2025, Volume and Issue: unknown

Published: April 24, 2025

Abstract Celecoxib (CB) and Valdecoxib (VB) are two NSAIDs that belong to the category of anti‐inflammatory drugs. They selectively inhibit cyclooxygenase‐2 enzyme hence used treat several symptoms rheumatoid osteoarthritis. The current study focuses on investigating interaction these drugs with some randomly selected polar solvents explicitly. Using M06‐2x/aug‐cc‐pVDZ level theory DFT, 12 complexes optimized in gas phase their intermolecular studies proceed. After evaluation binding energy, frontier molecular orbital analysis, natural bond analysis carried out get an idea charge localization behavior complexes. Theoretical tools like atom molecule (AIM), reduced density gradient (NCI‐RDG), independent model based Hirshfeld partition (IGMH), region indicator (IRI), core‐valence bifurcation (CVB) index identify sites (hydrogen bond) strength. EDA gave how energy is disseminated into various components. All results obtained show both effectively interact DMSO.

Language: Английский

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Enhancing Visible-Light Driven Photocatalytic Hydrogen Evolution through Carbazole-Benzothiadiazole Conjugates Integrated with Graphitic Carbon Nitride

ACS Materials Letters, Journal Year: 2025, Volume and Issue: unknown, P. 2382 - 2389

Published: May 22, 2025

Language: Английский

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Supramolecular Chemistry: Exploring the Use of Electronic Structure, Molecular Dynamics, and Machine Learning Approaches

European Journal of Organic Chemistry, Journal Year: 2024, Volume and Issue: 27(27)

Published: May 3, 2024

Abstract This review aims to highlight the role that computational chemistry has played in advancing supramolecular field. We demonstrated recent uses of methodologies elucidate noncovalent interactions various processes occurring systems. also emphasized contributions these techniques studying reactions within confined space, showing how help clarify effects reactivity and conformational locking. Furthermore, we underscore utilization Molecular Dynamics (MD) elucidating dynamical processes, understanding temperature pressure effects, exploring space chemistry. Finally, impact age machine learning on chemistry, universal approximators can enhance existing methods, predict properties, efficiently explore chemical encompassed by complex

Language: Английский

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Scope and Design of Diversified Supramolecular Synthons of 5-hydroxyisophthalic acid: Crystallographic and Theoretical investigations

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: unknown, P. 140097 - 140097

Published: Sept. 1, 2024

Language: Английский

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Naphthalene Monoanhydride and Perylene Composites for Efficient Photocatalytic Hydrogen Evolution and Metal-Free Heterogeneous Oxidative Amidation

ACS Applied Materials & Interfaces, Journal Year: 2024, Volume and Issue: 16(43), P. 59234 - 59244

Published: Oct. 15, 2024

This study explores the synthesis of two visible light active organic chromophore-based composites using naphthalene monoanhydride (Np) and 1,7-dibromoperylene diester (PMDE). These chromophores feature favorable optical electronic properties polyaromatic skeletons with anhydride functionalities that facilitate π–π interactions between chromophore polymeric carbon nitride (CN) or covalent connections NH2 groups CN. Accordingly, heterogeneous chromophore-CN composite photocatalysts namely, Np/CN(c) PMDE/CN(c) were prepared by adopting in situ calcination (c) Np/CN(a) PMDE/CN(a) ex physical adsorption (a) methods. In exhibited H2 evolution rates (HER) 1069 705 μmol h–1 g–1, respectively, which are significantly higher than HER 465 252 respectively. 10, 7, 4.8, 2.5 times bulk-CN, indicating potential these for efficient photocatalytic evolution. Surface area normalized enhancements 3.8, 5.3, 6.6, 4.2 Np/CN(c), PMDE/CN(c), Np/CN(a), respectively compared to bulk-CN. excellent stabilities under prolonged photoirradiation, consistently increasing exposure time. Additionally, metal-free demonstrated activities towards oxidative amidation aromatic aldehydes, up 80% product yields, establishing prospects combining homogeneous entities a material solar energy harvesting.

Language: Английский

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Synthesis, crystal and structural studies of 5-alkynyl-1,2,3-triazoles

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1310, P. 138212 - 138212

Published: April 4, 2024

Language: Английский

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Scope and Design of Diversified Supramolecular Synthons of 5-Hydroxyisophthalic Acid: Crystallographic and Theoretical Investigations

Published: Jan. 1, 2024

Language: Английский

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Assessing the Noncovalent Interaction of Deucravacitinib and Ethanol with Special Reference to an Independent Gradient Model Based on Hirshfeld Partition

The Journal of Physical Chemistry B, Journal Year: 2024, Volume and Issue: 128(42), P. 10469 - 10480

Published: Oct. 14, 2024

The current study begins by optimizing the deucravacitinib molecule in gas phase at ωB97XD/cc-pVDZ level of theory using density functional and proceeds to its intramolecular interactions. Further, a EtOH was introduced different locations on molecule, noncovalent interactions arising from them were also investigated several computational tools. In this way, eight deucravacitinib-EtOH systems (

Language: Английский

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Adsorption Properties and Disposal Efficiency of Cefuroxime Pollutant Using Metal-Bridged DL-lactide-co-Glycolide-Graphene Biopolymer: A DFT Approach

BioNanoScience, Journal Year: 2024, Volume and Issue: 15(1)

Published: Dec. 5, 2024

Language: Английский

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