Carbaboranes 1,2-(EH)2 -closo-1,2-C2 B10 H10 (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 11 B 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.

Department of Chemistry University of York Heslington York YO10 5DD UK

Fakultät für Chemie Lehrstuhl für Anorganische Chemie und Strukturchemie Centrum für molekulare Materialien CM2 Universität Bielefeld Universitätsstrasse 25 33615 Bielefeld Germany

FS SMP Deutsches Elektronen Synchrotron Notkestrasse 85 Building 25f Room 353 22607 Hamburg Germany

Institute of Inorganic Chemistry of the Czech Academy of Sciences 250 68 Husinec Řež Czech Republic

Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences 166 10 Praha 6 Czech Republic

Present address School of Engineering and Physical Sciences Heriot Watt University Edinburgh EH14 4AS UK

Present addresses Department of Physical Chemistry M V Lomonosov Moscow State University GSP 1 1 3 Leninskiye Gory 119991 Moscow Russian Federation

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Chalcogen Bonding due to the Exo-Substitution of Icosahedral Dicarbaborane