4.6 Article

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

Journal

PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 16, Issue 36, Pages 19111-19114

Publisher

ROYAL SOC CHEMISTRY
DOI: 10.1039/c4cp02621g

Keywords

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Funding

  1. Alexander von Humboldt Foundation
  2. Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic [RVO: 61388963]
  3. Czech Science Foundation [P208/12/G016]
  4. operational program Research and Development for Innovations of the European Social Fund [CZ 1.05/2.1.00/03/0058]

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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 sigma-hole, is a concept of central importance for halogen bonding. We aim to simplify the view on sigma-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.

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