Volume 2018, Issue 25 p. 2905-2914
Full Paper

Carba-closo-dodecaborates – Synthesis, Structure, and Energetics

Alexander Hepp

Alexander Hepp

Institut für Anorganische und Analytische Chemie, Universität Münster, Correnstrasse 28–30, 48149 Münster, Germany

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René Labbow

René Labbow

Institut für Chemie, Abteilung für Anorganische Chemie, Universität Rostock, Albert-Einstein-Strasse 3a, 18059 Rostock, Germany

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Fabian Reiß

Fabian Reiß

Leibniz-Institut für Katalyse e.V., Universität Rostock, Albert-Einstein-Strasse 29a, 18059 Rostock, Deutschland

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Axel Schulz

Corresponding Author

Axel Schulz

Institut für Chemie, Abteilung für Anorganische Chemie, Universität Rostock, Albert-Einstein-Strasse 3a, 18059 Rostock, Germany

Leibniz-Institut für Katalyse e.V., Universität Rostock, Albert-Einstein-Strasse 29a, 18059 Rostock, Deutschland

Institut für Chemie, Abteilung für Anorganische Chemie, Universität Rostock, Albert-Einstein-Strasse 3a, 18059 Rostock, Germany

E-mail: [email protected]

https://www.schulz.chemie.uni-rostock.de

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Alexander Villinger

Alexander Villinger

Institut für Chemie, Abteilung für Anorganische Chemie, Universität Rostock, Albert-Einstein-Strasse 3a, 18059 Rostock, Germany

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First published: 17 April 2018
Citations: 15

Graphical Abstract

An optimized synthetic procedure for perchlorinated carba-closo-borates starting from inexpensive building blocks is reported, and a detailed overview of various quantum chemical data is given.

Abstract

A full set of analytical data of salts (e.g., Me3NH+, Cs+, Ag+) bearing nido-[B11H14], closo-[CHB11H11], and chlorinated congener [CHB11Cl11] is reported. Structures and energetics of [CHB11H11–nXn] and [B12XmH12–m]2– (n = 5, 11; m = 0, 12; X = halogen, CH3, CF3) and their protonated and silylated forms are studied. A direct correlation between theoretical calculated NICS values, gas-phase acidities, and experimentally determined 13C NMR shifts is discussed.