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  Charge-Assisted Halogen Bonds in Halogen-Substituted Pyridinium Salts: Experimental Electron Density

Wang, A., Wang, R., Kalf, I., Dreier, A., Lehmann, C. W., & Englert, U. (2017). Charge-Assisted Halogen Bonds in Halogen-Substituted Pyridinium Salts: Experimental Electron Density. Crystal Growth & Design, 17(5), 2357-2364. doi:10.1021/acs.cgd.6b01562.

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 Creators:
Wang, Ai1, Author
Wang, Ruimin1, Author
Kalf, Irmgard1, Author
Dreier, Angelika2, Author              
Lehmann, Christian W.2, Author              
Englert, Ulli1, Author
Affiliations:
1Institute of Inorganic Chemistry, RWTH Aachen University, Aachen, Germany, ou_persistent22              
2Service Department Lehmann (EMR), Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_1445625              

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 Abstract: Favorable electrostatic interactions dominate the packing of three halogensubstituted pyridinium salts with chloride or tetrachloridometallate counteranions. The electron density in these solids was determined based on high resolution X-ray diffraction experiments. Residues carrying opposite charges subtend short interhalogen contacts X···X in which the anionic chlorides act as electron donors and the cationic halogen substituents of the pyridinium cations act as acceptors. The X···X interactions coexist and in part compete with classical N−H···Cl hydrogen bonds. Properties derived from the experimental charge density such as the position of the bond critical point, electron density, Laplacian and energy densities help to establish the relevance of the competing interactions. Multipole-derived charge densities allow classification of short contacts more reliably than exclusively geometry-based analyses and simple promolecule densities.

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Language(s): eng - English
 Dates: 2016-10-242017-03-282017-05-03
 Publication Status: Published in print
 Pages: 8
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/acs.cgd.6b01562
 Degree: -

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Title: Crystal Growth & Design
  Other : Cryst. Growth Des.
Source Genre: Journal
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Publ. Info: Washington, DC : American Chemical Society
Pages: - Volume / Issue: 17 (5) Sequence Number: - Start / End Page: 2357 - 2364 Identifier: ISSN: 1528-7483
CoNE: https://pure.mpg.de/cone/journals/resource/110978984570353