TY  - JOUR
AU  - Kolář, Michal H.
AU  - Carloni, Paolo
AU  - Hobza, Pavel
TI  - Statistical analysis of σ-holes: a novel complementary view on halogen bonding
JO  - Physical chemistry, chemical physics
VL  - 16
IS  - 36
SN  - 1463-9084
CY  - Cambridge
PB  - RSC Publ.
M1  - FZJ-2015-03623
SP  - 19111 -
PY  - 2014
AB  - To contribute to the understanding of noncovalent binding of halogenated molecules with biological activity, electrostatic potential (ESP) maps of more than 2500 compounds were thoroughly analysed. A peculiar region of positive ESP, called the σ-hole, is a concept of central importance for halogen bonding. We aim to simplify the view on σ-holes and to provide general trends in organic drug-like molecules. The results are in fair agreement with crystallographic surveys of small molecules as well as biomolecular complexes and may help to improve the intuition of chemists when dealing with halogenated compounds.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000341299500005
C6  - pmid:25099396
DO  - DOI:10.1039/C4CP02621G
UR  - https://juser.fz-juelich.de/record/201318
ER  -