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)

0523138 - ÚACH 2021 RIV CH eng J - Článek v odborném periodiku
Havránek, M. - Samsonov, M. A. - Holub, Josef - Růžičková, Z. - Drož, L. - Růžička, A. - Fanfrlík, Jindřich - Hnyk, Drahomír
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. Roč. 25, č. 5 (2020), č. článku 1200. E-ISSN 1420-3049
Grant CEP: GA ČR(CZ) GA19-17156S
Institucionální podpora: RVO:61388980 ; RVO:61388963
Klíčová slova: Halogen bond * Icosahedral boron cluster * Sigma hole
Obor OECD: Inorganic and nuclear chemistry; Organic chemistry (UOCHB-X)
Impakt faktor: 4.412, rok: 2020
Způsob publikování: Open access

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.
Trvalý link: http://hdl.handle.net/11104/0307530