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Assessment of DFT Functionals for Predicting the Magnetic Exchange Coupling Constants of Nonalternant Hydrocarbon Diradicals: The Role of Hartree-Fock Exchange.
J Comput Chem
January 2025
Manipal Centre for Natural Sciences, Manipal Academy of Higher Education, Manipal, Karnataka, India.
The magnetic nature of nonalternant hydrocarbon (Azulene) bridged nitronyl nitroxide (AzNN) and imino-nitroxide (AzIN) diradicals are investigated with 38 different DFT functionals to find out a correct functional to predict the magnetic nature of these diradicals. The effect of Hartree-Fock exchange (HFX) in the hybrid functionals are investigated for the prediction of magnetic nature of the nonalternant hydrocarbon bridged diradicals. The utility of Borden and Davidson's proposal of disjoint and nondisjoint SOMOs for the prediction of magnetic nature of alternant hydrocarbon bridged diradicals is assessed for the nonalternant hydrocarbon based diradicals.
View Article and Find Full Text PDFSingle-Molecule Magnet Behavior in a Tb-Nitronyl Nitroxide Radical Network with [Tb(NIT)] Nodes.
Inorg Chem
December 2024
Laboratoire de Chimie de Coordination du CNRS (LCC-CNRS), Université de Toulouse, CNRS, Toulouse 31062, France.
Two rare two-dimensional Ln-radical networks, namely, [{Ln(tfa)}(NIT-4Py)] [Ln = Gd and Tb ; tfa = trifluoroacetylacetonato; and NIT-4Py = 2-(4-pyridyl)-4,4,5,5-tetramethylimidazoline-1-oxyl-3-oxide], have been successfully constructed and characterized. In these complexes, each NIT-4Py radical functions as a tridentate ligand to ligate three Ln ions, creating a 2D network with linear five-spin [Ln(NIT)] nodes. Ferromagnetic Ln-NO interactions govern the characteristic magnetic behavior of a finite spin system.
View Article and Find Full Text PDFAnti irradiation nanoparticles shelter immune organ from radio-damage via preventing the IKK/IκB/NF-κB activation.
Mol Cancer
October 2024
Department of Chemistry, School of Pharmacy, The Air Force Medical University, Xi'an, 710032, China.
Background: Normal tissue and immune organ protection are critical parts of the tumor radiation therapy process. Radiation-induced immune organ damage (RIOD) causes several side reactions by increasing oxidative stress and inflammatory responses, resulting in unsatisfactory curability in tumor radiation therapy. The aim of this study was to develop a novel and efficient anti irradiation nanoparticle and explore its mechanism of protecting splenic tissue from radiation in mice.
View Article and Find Full Text PDFClose-packed nitronyl nitroxide radicals by Au-S self-assembly: strong ferromagnetic coupling.
RSC Adv
August 2024
School of Materials Science and Chemical Engineering, Anhui Jianzhu University Hefei 230601 China
The study of the magnetism of tightly arranged nitronyl nitroxide (NN) radicals Au-S self-assembly is interesting. In this study, a series of radicals (S-NN, D-NN, BS-NN, BD-NN) along with two types of nanomaterials (S-NPs, D-NPs) were synthesized. NN was chosen for the magnetic units.
View Article and Find Full Text PDFSynthesis of Nitronyl Nitroxide Radical-Modified Multi-Walled Carbon Nanotubes and Oxidative Desulfurization in Fuel.
Molecules
August 2024
Department of Chemistry, School of Pharmacy, Air Force Medical University, Xi'an 710032, China.
Article Synopsis
- - Novel nitronyl nitroxide radical (NIT) derivatives were synthesized and applied to multi-walled carbon nanotubes (MWCNTs) to enhance their ability to remove sulfur from fuel.
- - Various characterization techniques (FTIR, UV-vis, SEM, etc.) confirmed their efficacy, showing degradation rates of thiophene during desulfurization reaching up to 96.38% within 4 hours.
- - The NIT-coated MWCNTs demonstrate strong stability in reusability (effective for five cycles) and identify ammonium oxide ions as key intermediates in the oxidative desulfurization process, highlighting the improved photocatalytic performance.
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