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Open AccessArticle

The Influence of Halogenated Hypercarbon on Crystal Packing in the Series of 1-Ph-2-X-1,2-dicarba-closo-dodecaboranes (X = F, Cl, Br, I)

1
APIGENEX s.r.o., Poděbradská 173/5, 190 00 Prague 9, Czech Republic
2
Department of General and Inorganic Chemistry, Faculty of Chemical Technology, University of Pardubice, Studentská 573, 532 10 Pardubice, Czech Republic
3
Institute of Inorganic Chemistry of the Czech Academy of Sciences, 250 68 Husinec-Řež, Czech Republic
4
Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences, Flemingovo nám. 2, 166 10 Prague 6, Czech Republic
*
Authors to whom correspondence should be addressed.
Dedicated to the memory of Professor Bohumil Štíbr.
Molecules 2020, 25(5), 1200; https://doi.org/10.3390/molecules25051200
Received: 20 February 2020 / Revised: 3 March 2020 / Accepted: 4 March 2020 / Published: 6 March 2020
Although 1-Ph-2-X-closo-1,2-C2B10H10 (X = F, Cl, Br, I) derivatives had been computed to have positive values of the heat of formation, it was possible to prepare them. The corresponding solid-state structures were computationally analyzed. Electrostatic potential computations indicated the presence of highly positive σ-holes in the case of heavy halogens. Surprisingly, the halogen•••π interaction formed by the Br atom was found to be more favorable than that of I. View Full-Text
Keywords: sigma hole; halogen bond; icosahedral boron cluster sigma hole; halogen bond; icosahedral boron cluster
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MDPI and ACS Style

Havránek, M.; Samsonov, M.A.; Holub, J.; Růžičková, Z.; Drož, L.; Růžička, A.; Fanfrlík, J.; Hnyk, D. The Influence of Halogenated Hypercarbon on Crystal Packing in the Series of 1-Ph-2-X-1,2-dicarba-closo-dodecaboranes (X = F, Cl, Br, I). Molecules 2020, 25, 1200.

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