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http://dx.doi.org/10.1002/anie.201201367 | DOI Listing |
J Mol Graph Model
January 2025
Unit of Excellence in Computational Molecular Science and Catalysis, and Division of Chemistry, School of Science, University of Phayao, Phayao, 56000, Thailand. Electronic address:
Monomer insertion, leading to the formation of an activated monomer complex, is a critical step in cationic ring-opening polymerization (CROP) of cyclic monomers, such as ε-caprolactone (CL). In this study, Density Functional Theory (DFT) calculations were employed to investigate the structural and electronic properties of four activated complexes at two Zr:B ratios (1:2 and 1:1), where Zr is the cationic zirconocene catalyst, Cp₂ZrMe⁺, and B is the borate cocatalyst, [MeB(CF)] or [B(CF)]. Steric hindrance at the reactive site was analyzed using topographic steric maps, while inter- and intramolecular interactions of the complex systems were examined through the Quantum Theory of Atoms in Molecules (QTAIM) and non-covalent interaction (NCI) analyses.
View Article and Find Full Text PDFJ Colloid Interface Sci
January 2025
College of Ecology and the Environment, Nanjing Forestry University, Nanjing 210037 China. Electronic address:
Emerging contaminants (ECs) pose great challenges to water treatment technology due to their complexity and high harm. In this paper, the method of dielectric barrier discharge (DBD) plasma coupled with iron-based catalyst (FeNC) activating periodate (PI) was first designed for ECs removal. The ingenious introduction of FeNC not only promotes the Fenton-like reaction of DBD system but also reduces the PI activation energy barrier and accelerates the electron shuttle between PI and pollutants.
View Article and Find Full Text PDFNat Chem
January 2025
Shenzhen Grubbs Institute, Department of Chemistry, Southern University of Science and Technology, Shenzhen, China.
The substitution of an aromatic ring with a C(sp)-rich bicyclic hydrocarbon, known as bioisosteric replacement, plays a crucial role in modern drug discovery. Substituted bicyclo[1.1.
View Article and Find Full Text PDFOrg Lett
January 2025
School of Chemistry and Chemical Engineering, Qufu Normal University, Qufu, Shandong 273165, China.
The enantioselective ring-opening reactions of methylenecyclopropanes (MCPs) involving C-C bond activation via oxidative addition of transition metals have been rarely reported. Here, we disclose a Pd/Cu-catalyzed enantio- and regioselective coupling between cyclic imino esters and MCPs to produce α-allylated 2-pyrrole derivatives. In this reaction, azomethine ylide formed by a chiral copper catalyst with ketimine ester would serve as a nucleophile to react with activated MCPs via palladium catalysis.
View Article and Find Full Text PDFColloids Surf B Biointerfaces
January 2025
Shaanxi Key Laboratory of Catalysis, School of Chemistry and Environment Science, Shaanxi University of Technology, No.1 East 1st Ring Road, Hanzhong, Shaanxi 723001, PR China.
The advantages of large surface area, high volume ratio, good biocompatibility, and controllable surface functionalization make hollow mesoporous silica nanoparticles (HMSNs) an ideal drug carrier. HMSNs can achieve high efficiency, targeting, and controlled release by adjusting the microstructure and surface modification of its particles, which makes it broad application prospects in the field of medical therapy, especially in cancer therapy. Numerous studies have shown that preparation method, shape, particle size, hollow inner diameter, aperture and wall thickness of the HMSNs, the characteristics of the drugs, the interaction between the drugs and the carriers, and the external environment all closely affect the drug delivery, release, and efficacy.
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