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) †

Although 1-Ph-2-X-closo-1,2-C(2)B(10)H(10) (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 pr...

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Autores principales: Havránek, Miroslav, Samsonov, Maksim A., Holub, Josef, Růžičková, Zdeňka, Drož, Ladislav, Růžička, Aleš, Fanfrlík, Jindřich, Hnyk, Drahomír
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2020
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7179469/
https://www.ncbi.nlm.nih.gov/pubmed/32155946
http://dx.doi.org/10.3390/molecules25051200
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author Havránek, Miroslav
Samsonov, Maksim A.
Holub, Josef
Růžičková, Zdeňka
Drož, Ladislav
Růžička, Aleš
Fanfrlík, Jindřich
Hnyk, Drahomír
author_facet Havránek, Miroslav
Samsonov, Maksim A.
Holub, Josef
Růžičková, Zdeňka
Drož, Ladislav
Růžička, Aleš
Fanfrlík, Jindřich
Hnyk, Drahomír
author_sort Havránek, Miroslav
collection PubMed
description Although 1-Ph-2-X-closo-1,2-C(2)B(10)H(10) (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.
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spelling pubmed-71794692020-05-05 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) † Havránek, Miroslav Samsonov, Maksim A. Holub, Josef Růžičková, Zdeňka Drož, Ladislav Růžička, Aleš Fanfrlík, Jindřich Hnyk, Drahomír Molecules Article Although 1-Ph-2-X-closo-1,2-C(2)B(10)H(10) (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. MDPI 2020-03-06 /pmc/articles/PMC7179469/ /pubmed/32155946 http://dx.doi.org/10.3390/molecules25051200 Text en © 2020 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Havránek, Miroslav
Samsonov, Maksim A.
Holub, Josef
Růžičková, Zdeňka
Drož, Ladislav
Růžička, Aleš
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) †
title 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) †
title_full 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) †
title_fullStr 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) †
title_full_unstemmed 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) †
title_short 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) †
title_sort 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) †
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7179469/
https://www.ncbi.nlm.nih.gov/pubmed/32155946
http://dx.doi.org/10.3390/molecules25051200
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