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Icosahedral Carbaboranes with Peripheral Hydrogen–Chalcogenide Groups: Structures from Gas Electron Diffraction and Chemical Shielding in Solution
Author(s) -
Baše Tomáš,
Holub Josef,
Fanfrlík Jindřich,
Hnyk Drahomír,
Lane Paul D.,
Wann Derek A.,
Vishnevskiy Yury V.,
Tikhonov Denis,
Reuter Christian G.,
Mitzel Norbert W.
Publication year - 2019
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201805145
Subject(s) - chalcogenide , icosahedral symmetry , electron diffraction , quantum chemical , diffraction , electron , hydrogen , chemistry , electronic correlation , molecular physics , crystallography , materials science , computational chemistry , molecule , physics , quantum mechanics , organic chemistry
Carbaboranes 1,2‐(EH) 2 ‐ closo ‐1,2‐C 2 B 10 H 10 (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.