Electron Density and Molecular Orbital Analyses of the Nature of Bonding in the η3-CCH Agostic Rhodium Complexes Preceding the C–C and C–H Bond Cleavages

Molecules, Journal Year: 2024, Volume and Issue: 29(20), P. 4788 - 4788

Published: Oct. 10, 2024

In our recent work, we revisited C-H and C-C bond activation in rhodium (I) complexes of pincer ligands PCP, PCN, PCO, POCOP, SCS. Our findings indicated that an η

Language: Английский

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Understanding the coupling of non-metallic heteroatoms to CO2 from a Conceptual DFT perspective

Journal of Molecular Modeling, Journal Year: 2024, Volume and Issue: 30(7)

Published: June 10, 2024

Language: Английский

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Computational modelling of graphene/aluminum nitride (GP/AlN) hybrid materials for the detection of 2,4 dichlorophenoxyacetic acid (DCP) pollutant

RSC Advances, Journal Year: 2024, Volume and Issue: 14(30), P. 21901 - 21914

Published: Jan. 1, 2024

Despite their efficacy in eliminating undesired crops and increasing yield, a range of environmental issues chronic ailments arise when hazardous chemicals are highly concentrated wastewater then deposited into rivers, lakes or the air. Hence, detection these has become cause concern for researchers scientists because they contribute largely to serious health problems. Herein, potential newly tailored nanomaterials 2,4 dichlorophenoxyacetic acid (DCP) humans was examined. The theoretical approach adopted this work is within framework density functional theory (DFT) using DFT/B3LYP-D3/def2SVP computational method. reduction energy gap upon adsorption indicative good adsorbing properties. A chemisorption phenomenon observed DCP-GP/AlN. However, most cases, physisorption occurs. Interestingly, noncovalent nature interactions all indicating that material good. green colour 3D RDG maps implies significant intermolecular interaction. Sensor mechanisms confirmed nanocomposite materials exhibit excellent DCP through greater charge transfer, better sensitivity, conductivity, enhanced capacity. as stable promising detectors pollutants study. studied GP/AlN can be used engineering future sensor devices detecting DCP.

Language: Английский

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Towards a complete description of the reaction mechanisms between nitrenium ions and water

Journal of Molecular Modeling, Journal Year: 2024, Volume and Issue: 30(11)

Published: Oct. 23, 2024

Language: Английский

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