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Location-Specific Microenvironment Modulation Around Single-Atom Metal Sites in Metal-Organic Frameworks for Boosting Catalysis.
Angew Chem Int Ed Engl
January 2025
Hefei National Research Center for Physical Sciences at the Microscale, Department of Chemistry, University of Science and Technology of China, Hefei, Anhui, 230026, P. R. China.
Despite coordination environment of catalytic metal sites has been recognized to be of great importance in single-atom catalysts (SACs), a significant challenge remains in the understanding how the location-specific microenvironment in the higher coordination sphere influences their catalysis. Herein, a series of Cu-based SACs, namely Cu/UiO-66-X (X=-NO, -H, and -NH), are successfully constructed by anchoring single Cu atoms onto the Zr-oxo clusters of metal-organic frameworks (MOFs), i.e.
View Article and Find Full Text PDFMechanism for Site-Selective Hydroboration of C Fullerene with Borane by DFT-D3 Study.
J Phys Chem A
November 2024
Department of Chemistry, Nanoscale Sciences and Technology Institute, Nanocarbon R&D Institute, Wonkwang University, Iksan, Jeonbuk 54538, R.O.K.
We studied the hydroboration of the C fullerene using both B3LYP-D3(BJ)/6-311G(d,p) and M06-2X-D3/6-311G(d,p) levels of theory, incorporating the empirical dispersion interaction, and Fukui index calculations. Potential energy surfaces (PESs) and Gibbs free energy surfaces (GFESs) were calculated for the pathways from four BH adducts (located at the , , , and sites) on the C to eight products formed by the 1,2-addition of BH across the four [6,6]-ring fused bonds (, , , and ) and across the two [5,6]-ring fused bonds ( and ). These pathways are two-step consecutive reactions.
View Article and Find Full Text PDFπ-Complexes Derived from Non-classical Diboriranes: Side-on vs. End-on Carbonylative Ring Expansion.
Angew Chem Int Ed Engl
December 2024
Krupp-Chair for General and Inorganic Chemistry, Saarland University, 66123, Saarbrücken, Germany.
Unlike cyclopropanes, the analogous BC species (diboriranes) tend to adopt non-classical Hückel-aromatic structures with bridging moieties R between the boron atoms. The coordination of the thus generated cyclic 2e π-system to transition metals is completely unexplored. We here report that complexation of non-classical diboriranes cyclo-μ-RBDurCPh (R=H, SnMe; Dur=2,3,5,6-tetramethylphenyl) to Fe(CO) fragments allows for the carbonylative ring expansion of the BC ring to either four- or five-membered rings depending on the nature of the BRB 3-center-2-electron bond (3c2e): The H-bridged diborirane (R=H) initially reacts with Fe(CO) to the allylic π-complex with an agostic BH/Fe interaction.
View Article and Find Full Text PDFAlkylaluminum Complexes Featuring Bridged Bis-Formylfluorenimide Ligands for Hydroboration of Aldehyde, Ketone, and Imines.
Inorg Chem
October 2024
Key Laboratory of Functional Molecular Solids, Ministry of Education, College of Chemistry and Materials Science, Anhui Normal University, Wuhu 241002, China.
Three bis-formylfluorenimide ligands with different bridging groups were designed and synthesized, leading to the successful preparation of six novel alkylaluminum complexes through their reaction with alkylaluminum reagents (AlMe or AlEt). Complexes and were obtained by the reaction of 1,2-propylene-bridged diamine () with AlMe or AlEt. By reacting 1,2-cyclohexylene-bridged diamine () with AlMe or AlEt to obtain complexes and .
View Article and Find Full Text PDFTransforming cyclopropanes to enamides via σ-C-C bond eliminative borylation.
Nat Commun
August 2024
State Key Laboratory of Coordination Chemistry, Chemistry and Biomedicine Innovation Center (ChemBIC), School of Chemistry and Chemical Engineering, Nanjing University, Nanjing, Jiangsu, China.
Recent strides in C-H borylation have significantly expanded our toolkit for the preparation of organoboronates. Nevertheless, avenues alternative to obtain these compounds via σ-C-C cleavage, thereby facilitating molecular scaffold editing, remain scarce. Several methodologies have been proposed for hydroboration of cyclopropanes by activating C-C bonds, conventionally relying on noble and hazardous metal catalysts to control reaction outcomes.
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