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