Key findings regarding the effects of ligand preorganisation via halogen bonding on the outcome of reactions at rhodium are reported. An unprecedented halogen bonding-mediated oxidative addition of CAr-I bonds to rhodium with efficient formation of cyclometallated species deserves special mention.
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http://dx.doi.org/10.1039/c8cc08884e | DOI Listing |
Phys Chem Chem Phys
January 2025
Grupo de Química Computacional y Teórica (QCT-USFQ), Departamento de Ingeniería Química, Universidad San Francisco de Quito, Diego de Robles y Vía Interoceánica, Quito 17-1200-841, Ecuador.
A theoretical description of various [AeX] (Ae = Be-Ba, X = F-I) systems, some of which have been reported in the literature to bear an unusual quadruple bond between the metal and the halogen, is provided based on both (i) the localization of the Fermi hole and (ii) the topological analysis of the one-electron density. Insights into the bond order of various [AeX] systems are inferred on the basis of the number of electrons localized in the bond basin, the topology of the Fermi hole information computed along the bond axis, and the delocalization index. The results suggest that the [AeX] molecules present a bond with attributes closer to a classical dative bond than to a multiple one, being characterized by large stabilization due to the electrostatic interaction between the polarized metal and the halogen anion.
View Article and Find Full Text PDFChem Sci
December 2024
Key Laboratory of Precision and Intelligent Chemistry, University of Science and Technology of China Hefei Anhui 230026 China
The packing of organic molecular crystals is often dominated by weak non-covalent interactions, making their rearrangement under external stimuli challenging to understand. We investigate a pressure-induced single-crystal-to-single-crystal (SCSC) transformation between two polymorphs of 2,4,5-triiodo-1-imidazole using machine learning potentials. This process involves the rearrangement of halogen and hydrogen bonds combined with proton transfer within a complex solid-state system.
View Article and Find Full Text PDFJ Fluoresc
January 2025
Deparment of Hepatobiliary Surgery, The Second Affiliated Hospital of Zhejiang Chinese Medical University, Hangzhou, Zhejiang, China.
This study introduces a novel approach for non-small cell lung cancer (NSCLC) treatment by developing BiSe-Polysorbate nanoparticles as a multifunctional platform for photothermal therapy and targeted drug delivery. The BiSe-Polysorbates nanoparticles are engineered as innovative photosensitive drug carriers, enhancing biocompatibility through the combination of BiSe and Polysorbates. Characterization techniques such as Fourier-transform infrared spectroscopy (FT-IR), scanning electron microscopy (SEM), transmission electron microscopy (TEM), and ultraviolet-visible (UV-Vis) spectroscopy confirm the successful synthesis of the nanoparticles.
View Article and Find Full Text PDFActa Crystallogr E Crystallogr Commun
January 2025
Department of Chemistry, Bahir Dar University, PO Box 79, Bahir Dar, Ethiopia.
The asymmetric unit of the title compound, CHN·Br·CFI, contains one 2,2,6,6 tetra-methyl-piperidine-1-ium cation, one 1,2,3,4-tetra-fluoro-5,6-di-iodo-benzene mol-ecule, and one uncoordinated bromide anion. In the crystal, the bromide anions link the 2,2,6,6-tetra-methyl-piperidine mol-ecules by inter-molecular C-H⋯Br and N-H⋯Br hydrogen bonds, leading to dimers, with the coplanar 1,2,3,4-tetra-fluoro-5,6-di-iodo-benzene mol-ecules filling the space between them. There is a π-π interaction between the almost parallel benzene rings [dihedral angle = 10.
View Article and Find Full Text PDFJ Phys Chem A
January 2025
Department of Chemistry and Biochemistry, Utah State University, Logan, Utah 84322-0300, United States.
The viability of the P═Se bond to serve as a monitor of the strength of a noncovalent bond was tested in the context of the (CH)PSe molecule. Density functional theory (DFT) computations paired this base with a collection of Lewis acids that spanned hydrogen, halogen, chalcogen, pnicogen, and tetrel bonding interactions and covered a wide range of bond strengths. A very strong linear correlation was observed between the interaction energy and the nuclear magnetic resonance (NMR) J(PSe) coupling constant, which could serve as an accurate indicator of bond strength.
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