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Experimental Charge Density Evidence for Pnicogen Bonding in a Crystal of Ammonium Chloride
Author(s) -
Nelyubina Yulia V.,
Korlyukov Alexander A.,
Lyssenko Konstantin A.
Publication year - 2015
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201402673
Subject(s) - supramolecular chemistry , ammonium , chemistry , ammonium chloride , salt (chemistry) , crystal (programming language) , density functional theory , electron density , chemical bond , crystal structure , crystallography , chloride , electron localization function , quantum chemistry , inorganic chemistry , computational chemistry , chemical physics , electron , organic chemistry , physics , quantum mechanics , computer science , programming language
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.