Boron-based octahedral dication experimentally detected: DFT surface confirms its availability

Author:

Keller Willi1,Sárosi Menyhárt B.2,Fanfrlík Jindřich3ORCID,Straka Michal3,Holub Josef4,McKee Michael L.5,Hnyk Drahomír4ORCID

Affiliation:

1. Institut für Chemie, Universität Hohenheim, Garbenstrasse 30, D-70599 Stuttgart, Germany

2. Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Universität Leipzig, Linnéstrasse 2, 04103 Leipzig, Germany

3. Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences, Flemingovo nám. 2, CZ-166 10 Praha 6, Czech Republic

4. Institute of Inorganic Chemistry of the Czech Academy of Sciences, CZ-250 68 Husinec-Řež, Czech Republic

5. Department of Chemistry and Biochemistry, Auburn University, Auburn, AL, 36849, USA

Abstract

The synthetic efforts and spectroscopic characterization have afforded the first closo-dicationic octahedral phosphahexaborane along with new closo-monocationic pnictogenahexaboranes of the same shapes, whose formation has been DFT-examined.

Funder

Grantová Agentura České Republiky

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

Reference34 articles.

1. Electronic Properties of N-Heterocyclic Carbenes and Their Experimental Determination

2. For example I.Fleming , Frontier Orbitals and Organic Chemical Reactions , John Wiley and Sons , Chichester, Sussex, UK , 1976

3. D.Hnyk and D. A.Wann , Boron: the Fifth Element Challenges and Advances in Computational Chemistry and Physics , ed. D.Hnyk , M. L.McKee , 2016 , vol. 20 , ch. 2 and the extensive references therein

4. A systematic examination of classical and multi-center bonding in heteroborane clusters

5. The Large closo-Borane Dianions, BnHn2- (n = 13−17) Are Aromatic, Why Are They Unknown?

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