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Icosahedral Carbaboranes with Peripheral Hydrogen–Chalcogenide Groups: Structures from Gas Electron Diffraction and Chemical Shielding in Solution
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SYSNO ASEP 0500942 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Icosahedral Carbaboranes with Peripheral Hydrogen–Chalcogenide Groups: Structures from Gas Electron Diffraction and Chemical Shielding in Solution Author(s) Baše, Tomáš (UACH-T) RID, SAI, ORCID
Holub, Josef (UACH-T) SAI, RID, ORCID
Fanfrlík, Jindřich (UOCHB-X) RID, ORCID
Hnyk, Drahomír (UACH-T) SAI, RID, ORCID
Lane, P. D. (GB)
Wann, D. A. (GB)
Vishnevskiy, Y. V. (DE)
Tikhonov, D. S. (RU)
Reuter, C. G. (DE)
Mitzel, N. W. (DE)Number of authors 10 Source Title Chemistry - A European Journal. - : Wiley - ISSN 0947-6539
Roč. 25, č. 9 (2019), s. 2313-2321Number of pages 9 s. Language eng - English Country DE - Germany Keywords ab initio calculations ; carboranes ; electron diffraction ; selenols ; thiols Subject RIV CA - Inorganic Chemistry OECD category Inorganic and nuclear chemistry Subject RIV - cooperation Institute of Organic Chemistry and Biochemistry - Physical ; Theoretical Chemistry R&D Projects GA17-08045S GA ČR - Czech Science Foundation (CSF) Method of publishing Limited access Institutional support UACH-T - RVO:61388980 ; UOCHB-X - RVO:61388963 UT WOS 000461084900027 EID SCOPUS 85060176331 DOI 10.1002/chem.201805145 Annotation Carbaboranes 1,2-(EH)2-closo-1,2-C2B10H10 (E=S, Se) were prepared, in the case of E=Se for the first time. Their semi-experimental equilibrium molecular structures were established by the concerted use of quantum-chemical calculations and gas electron diffraction. A method was developed and implemented to quantify the contribution of experimental data to each refined structural parameter. The accuracy of the experimental structures and those calculated at the MP2 level of theory were gauged by comparison of experimental 11B NMR chemical shifts with quantum-chemically computed values, the inclusion of electron correlation (GIAO-MP2) provided superior results. For the purpose of geometrical prediction, the remaining group 16 elements were considered, and the icosahedral structures for E=O and Te were also computed, for E=O the same theoretical approach was used as for E=S, and for E=Te a description similar to that for E=Se was employed. Workplace Institute of Inorganic Chemistry Contact Jana Kroneislová, krone@iic.cas.cz, Tel.: 311 236 931 Year of Publishing 2020 Electronic address https://onlinelibrary.wiley.com/doi/full/10.1002/chem.201805145
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