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Dihalogen and Pnictogen Bonding in Crystalline Icosahedral Phosphaboranes

Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences, Flemingovo nam. 2, 16610 Prague 6, Czech Republic
Institute of Inorganic Chemistry of the Czech Academy of Sciences, 25068 Husinec-Řež, Czech Republic
Authors to whom correspondence should be addressed.
Crystals 2018, 8(10), 390;
Received: 6 September 2018 / Revised: 4 October 2018 / Accepted: 9 October 2018 / Published: 13 October 2018
(This article belongs to the Special Issue σ- and π-Hole Interactions in Crystals)
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Noncovalent interactions in the single crystal of 3,6-Cl2-closo-1,2-P2B10H8 and in the crystal of closo-1,7-P2B10Cl10•toluene were analyzed by means of quantum chemical computations. The crystal packing in the second crystal was dominated by numerous B-Cl···Cl-B dihalogen and strong B-P···π pnictogen bonds, the latter of which were characterized by a small length of 3.08 Å and a large interaction energy value, exceeding −10 kcal mol−1. View Full-Text
Keywords: sigma hole; heteroborane; co-crystal sigma hole; heteroborane; co-crystal

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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).

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Fanfrlík, J.; Hnyk, D. Dihalogen and Pnictogen Bonding in Crystalline Icosahedral Phosphaboranes. Crystals 2018, 8, 390.

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