title: Chalcogen and pnicogen bonds in complexes of neutral icosahedral and bicapped square-antiprismatic heteroboranes.
abstract: A systematic quantum mechanical study of σ-hole (chalcogen, pnicogen, and halogen) bonding in neutral experimentally known closo-heteroboranes is performed. Chalcogens and pnicogens are incorporated in the borane cage, whereas halogens are considered as exo-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.
authors: Gilead Sciences and IOCB Research Center and Institute of Organic Chemistry and Biochemistry (IOCB), Academy of Sciences of the Czech Republic, v.v.i. , Flemingovo nám. 2, 16610 Prague 6, Czech Republic.
authors: Adam
authors: A
authors: Pecina
authors: Martin
authors: M
authors: Lepšík
authors: Drahomír
authors: D
authors: Hnyk
authors: Pavel
authors: P
authors: Hobza
authors: Jindřich
authors: J
authors: Fanfrlík
mesh_terms: D001880:Boranes / Q000737:chemistry*; D018011:Chalcogens / Q000737:chemistry*; D006219:Halogens / Q000737:chemistry; D008956:Models, Chemical
chemical_list: D001880:Boranes; D018011:Chalcogens; D006219:Halogens