Experimental Charge Density Evidence for Pnicogen Bonding in a Crystal of Ammonium Chloride |
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| Authors: | Dr. Yulia V. Nelyubina Prof. Alexander A. Korlyukov Prof. Konstantin A. Lyssenko |
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| Affiliation: | 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);2. Pirogov Russian National Research Medical University, 117997, Ostrovitianov str. 1, Moscow (Russia) |
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| 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. |
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| Keywords: | electron density distribution pnicogens sigma‐hole interactions topological analysis X‐ray diffraction |
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