In this work, we explore the halogen-bonded cocrystallization potential of cobaloxime complexes in the synthesis of cocrystals with perhalogenated benzenes. We demonstrate a strategy for synthesizing halogen-bonded metal-organic cocrystals by utilizing cobaloximes whose pendant bromide group and oxime oxygen enable halogen bonding. By combining three well-known halogen bond donor molecules differing in binding geometry and composition with three cobaloxime units, we obtained a total of four previously unreported cocrystals. Single crystal X-ray diffraction experiments showed that the majority of obtained cocrystals exhibited the formation of the targeted I···O and I···Br motives. These results illustrate the potential of cobaloximes as halogen bond acceptors and indicate that this type of halogen bond acceptors may offer a novel route to metal-organic halogen-bonded cocrystals.
Download full-text PDF |
Source |
|---|---|
| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7287722 | PMC |
| http://dx.doi.org/10.3390/ma13102370 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Exploring the bonding in alkaline earth halides AeX (Ae = Be-Ba, X = F-I) from Fermi hole localization and QTAIM perspectives.
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 PDFA machine learned potential for investigating single crystal to single crystal transformations in complex organic molecular systems.
Chem 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 PDFNucleophilic Functionalization of a Cationic Pentaphosphole Complex - A Systematic Study of Reactivity.
Chemistry
January 2025
University of Regensburg, Inorganic Chemistry, Universitätsstrasse 31, D-93040, Regensburg, GERMANY.
The systematic nucleophilic functionalization of the cationic pentaphosphole ligand complex [Cp*Fe(η4-P5Me)][OTf] (A) with group 16/17 nucleophiles is reported. This method represents a highly reliable and versatile strategy for the design of novel transition-metal complexes featuring twofold substituted end-deck cyclo-P5 ligands, bearing unprecedented hetero-element substituents. By the reaction of A with classical group 16 nucleophiles, complexes of the type [Cp*Fe(η4-P5MeE)] (E = OEt (1), OtBu (2), SPh (3), SePh (4)) are obtained.
View Article and Find Full Text PDFCrystal structure and Hirshfeld surface analysis of supra-molecular aggregate of 2,2,6,6-tetra-methyl-piperidin-1-ium bromide with 1,2,3,4-tetra-fluoro-5,6-di-iodo-benzene.
Acta 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 PDFAbility of the Spectroscopic Properties of the P═Se Bond of a Base to Assess Noncovalent Bond Strength.
J 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.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!