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Issue 36, 2014
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Statistical analysis of σ-holes: a novel complementary view on halogen bonding

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Abstract

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.

Graphical abstract: Statistical analysis of σ-holes: a novel complementary view on halogen bonding

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Publication details

The article was received on 13 Jun 2014, accepted on 19 Jul 2014 and first published on 22 Jul 2014


Article type: Communication
DOI: 10.1039/C4CP02621G
Author version available: Download Author version (PDF)
Citation: Phys. Chem. Chem. Phys., 2014,16, 19111-19114
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    Statistical analysis of σ-holes: a novel complementary view on halogen bonding

    M. H. Kolář, P. Carloni and P. Hobza, Phys. Chem. Chem. Phys., 2014, 16, 19111
    DOI: 10.1039/C4CP02621G

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