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DFT Surface Infers Ten-Vertex Cationic Carboranes from the Corresponding Neutral closo Ten-Vertex Family: The Computed Background Confirming Their Experimental Availability
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SYSNO ASEP 0571844 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title DFT Surface Infers Ten-Vertex Cationic Carboranes from the Corresponding Neutral closo Ten-Vertex Family: The Computed Background Confirming Their Experimental Availability Author(s) McKee, M.L. (US)
Vrána, J. (CZ)
Holub, Josef (UACH-T) SAI, RID, ORCID
Fanfrlík, Jindřich (UOCHB-X) RID, ORCID
Hnyk, Drahomír (UACH-T) SAI, RID, ORCIDNumber of authors 5 Article number 3645 Source Title Molecules. - : MDPI
Roč. 28, č. 8 (2023)Number of pages 13 s. Language eng - English Country CH - Switzerland Keywords carboranes ; cations ; DFT ; N-heterocyclic carbenes ; reaction pathways Subject RIV CB - Analytical Chemistry, Separation OECD category Inorganic and nuclear chemistry Subject RIV - cooperation Institute of Organic Chemistry and Biochemistry - Physical ; Theoretical Chemistry R&D Projects GA22-03945S GA ČR - Czech Science Foundation (CSF) Method of publishing Open access Institutional support UACH-T - RVO:61388980 ; UOCHB-X - RVO:61388963 UT WOS 000982918200001 EID SCOPUS 85156094403 DOI 10.3390/molecules28083645 Annotation Modern computational protocols based on the density functional theory (DFT) infer that polyhedral closo 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 closo 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. Further examination has revealed that for the purposes of the description of reaction pathways in their entirety, i.e., together with all transition states and intermediates, a simplified model of NHCs is sufficient. Many of such transition states resemble in their shapes those that dictate Z-rearrangement among various isomers of closo ten-vertex carboranes. Computational results are in very good agreement with the experimental findings obtained earlier. Workplace Institute of Inorganic Chemistry Contact Jana Kroneislová, krone@iic.cas.cz, Tel.: 311 236 931 Year of Publishing 2024 Electronic address https://hdl.handle.net/11104/0342758
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