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Nelyubina YV, Korlyukov AA, Lyssenko KA. Experimental charge density evidence for pnicogen bonding in a crystal of ammonium chloride. Chemphyschem. 2014;16(3):676-81doi: 10.1002/cphc.201402673.
Nelyubina, Y. V., Korlyukov, A. A., & Lyssenko, K. A. (2015). Experimental charge density evidence for pnicogen bonding in a crystal of ammonium chloride. Chemphyschem : a European journal of chemical physics and physical chemistry, 16(3), 676-81. https://doi.org/10.1002/cphc.201402673
Nelyubina, Yulia V, et al. "Experimental charge density evidence for pnicogen bonding in a crystal of ammonium chloride." Chemphyschem : a European journal of chemical physics and physical chemistry vol. 16,3 (2015): 676-81. doi: https://doi.org/10.1002/cphc.201402673
Nelyubina YV, Korlyukov AA, Lyssenko KA. Experimental charge density evidence for pnicogen bonding in a crystal of ammonium chloride. Chemphyschem. 2015 Feb 23;16(3):676-81. doi: 10.1002/cphc.201402673. Epub 2014 Dec 17. PMID: 25521341.
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Chemphyschem. 2015 Feb 23;16(3):676-81. doi: 10.1002/cphc.201402673. Epub 2014 Dec 17.

Experimental charge density evidence for pnicogen bonding in a crystal of ammonium chloride.

Chemphyschem : a European journal of chemical physics and physical chemistry

Yulia V Nelyubina, Alexander A Korlyukov, Konstantin A Lyssenko

Affiliations

  1. X-ray Diffraction Centre and Quantum Chemistry Department, A.N. Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences, 119991, Vavilova Str. 28, Moscow (Russia). [email protected].

PMID: 25521341 DOI: 10.1002/cphc.201402673

Abstract

Chemical binding in crystalline ammonium chloride, a simple inorganic salt with an unexpectedly complex bonding pattern, was studied by using a topological analysis of electron density function derived from high-resolution X-ray diffraction. Supported by periodic quantum chemical calculations, it provided experimental evidence for weak σ-hole bonds (1.5 kcal mol(-1) ) that involve ammonium cations in a crystal. Our results show this type of supramolecular interaction to be more numerous than has been found to date by using gas-phase calculations or statistical analysis of CSD.

© 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Keywords: X-ray diffraction; electron density distribution; pnicogens; sigma-hole interactions; topological analysis

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