10.1021/jp511101n.s001
Adam Pecina
Adam
Pecina
Martin Lepšík
Martin
Lepšík
Drahomír Hnyk
Drahomír
Hnyk
Pavel Hobza
Pavel
Hobza
Jindřich Fanfrlík
Jindřich
Fanfrlík
Chalcogen
and Pnicogen Bonds in Complexes of Neutral
Icosahedral and Bicapped Square-Antiprismatic Heteroboranes
American Chemical Society
2015
pnicogen
heteroborane
chalcogen
halogen bond
2015-02-26 00:00:00
Journal contribution
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.