Icosahedral carbaboranes with peripheral hydrogen-chalcogenide functions: their structures from gas electron diffraction and chemical shielding in solution

Tomáš Baše, Josef Holub, Jindřich Fanfrlík, Drahomir Hnyk, Paul D. Lane, Derek A. Wann, Yury V. Vishnevskiy, Denis S. Tikhonov, Christian G. Reuter, Norbert W. Mitzel

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Abstract

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.
Original languageEnglish
Pages (from-to)2313-2321
Number of pages9
JournalChemistry - A European Journal
Volume25
Issue number9
Early online date29 Nov 2018
DOIs
Publication statusPublished - 11 Feb 2019

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