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| http://dx.doi.org/10.1073/pnas.48.4.496 | DOI Listing |
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DFT Surface Infers Ten-Vertex Cationic Carboranes from the Corresponding Neutral Ten-Vertex Family: The Computed Background Confirming Their Experimental Availability.
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Institute of Inorganic Chemistry of the Czech Academy of Sciences, CZ-250 68 Husinec-Řež, Czech Republic.
Modern computational protocols based on the density functional theory (DFT) infer that polyhedral ten-vertex carboranes are key starting stationary states in obtaining ten-vertex cationic carboranes. The rearrangement of the bicapped square polyhedra into decaborane-like shapes with open hexagons in boat conformations is caused by attacks of N-heterocyclic carbenes (NHCs) on the motifs. Single-point computations on the stationary points found during computational examinations of the reaction pathways have clearly shown that taking the "experimental" NHCs into account requires the use of dispersion correction.
View Article and Find Full Text PDFNew Reactions for Old Ions: Cage Rearrangements, Hydrolysis, and Two-Electron Reduction of -Decaborane in Neat 1-Ethyl-3-Methylimidazolium Acetate.
ACS Omega
August 2018
Department of Chemistry, The University of Alabama, Box 870336, Tuscaloosa, Alabama 35487, United States.
The access to free, unsolvated ions at high concentrations and ambient temperatures enabled by ionic liquids results in previously unobserved reactivity for even well-studied ions, demonstrated here by acetate ([OAc]) acting as a reducing agent for BH but only when used as a neat liquid in [Cmim][OAc] at ambient temperature. More typical reaction products are obtained when BH is reacted with [Cmim][OAc] at an elevated temperature or in the presence of strong bases.
View Article and Find Full Text PDFSynthesis and Ceramic Conversion of a New Organodecaborane Preceramic Polymer with High-Ceramic-Yield.
Molecules
September 2018
Research Center of Laser Fusion, China Academy of Engineering Physics, Mianyang 621900, Sichuan, China.
Boron carbide is one of the hardest materials known, with diamond-like mechanical properties and excellent chemical stability. It is wildly used in military defense area, nuclear industry, aerospace technology, etc. Precursor-derived ceramics have made it easier to produce pure boron carbide in processed forms and expand its applications.
View Article and Find Full Text PDFComputational studies of the reactions of B10H13- with alkynes and olefins: pathways for dehydrogenative alkyne-insertion and olefin-hydroboration reactions.
Inorg Chem
October 2008
Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104-6323, USA.
Quantum mechanical computational studies of possible mechanistic pathways for B10H13(-) dehydrogenative alkyne-insertion and olefin-hydroboration reactions demonstrate that, depending on the reactant and reaction conditions, B10H13(-) can function as either an electrophile or nucleophile. For reactions with nucleophilic alkynes, such as propyne, the calculations indicate that at the temperatures (approximately 110-120 degrees C) required for these reactions, the ground-state B10H13(-) (1) structure can rearrange to an electrophilic-type cage structure 3 having a LUMO orbital strongly localized on the B6 cage-boron. Alkyne binding at this site followed by subsequent steps involving the formation of additional boron-carbon bonds, hydrogen elimination, protonation, and further hydrogen elimination then lead in a straightforward manner to the experimentally observed ortho-carborane products resulting from alkyne insertion into the decaborane framework.
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DEPARTMENT OF CHEMISTRY, HARVARD UNIVERSITY.
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