Chalcogen and Pnicogen Bonds in Complexes of Neutral Icosahedral and Bicapped Square-Antiprismatic Heteroboranes Adam Pecina Martin Lepšík Drahomír Hnyk Pavel Hobza Jindřich Fanfrlík 10.1021/jp511101n.s001 https://acs.figshare.com/articles/journal_contribution/Chalcogen_and_Pnicogen_Bonds_in_Complexes_of_Neutral_Icosahedral_and_Bicapped_Square_Antiprismatic_Heteroboranes/2192200 A systematic quantum mechanical study of σ-hole (chalcogen, pnicogen, and halogen) bonding in neutral experimentally known <i>closo</i>-heteroboranes is performed. Chalcogens and pnicogens are incorporated in the borane cage, whereas halogens are considered as <i>exo</i>-substituents of dicarbaboranes. The chalcogen and pnicogen atoms in the heteroborane cages have partial positive charge and thus more positive σ-holes. Consequently, these heteroboranes form very strong chalcogen and pnicogen bonds. Halogen atoms in dicarbaboranes also have a highly positive σ-hole, but only in the case of C-bonded halogen atoms. In such cases, the halogen bond of heteroboranes is also strong and comparable to halogen bonds in organic compounds with several electron-withdrawing groups being close to the halogen atom involved in the halogen bond. 2015-02-26 00:00:00 pnicogen heteroborane chalcogen halogen bond