期刊
CHEMPHYSCHEM
卷 16, 期 3, 页码 676-681出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.201402673
关键词
electron density distribution; pnicogens; sigma-hole interactions; topological analysis; X-ray diffraction
资金
- Russian Science Foundation [14-13-00884]
- Russian Science Foundation [14-13-00884] Funding Source: Russian Science Foundation
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 sigma-hole bonds (1.5 kcalmol(-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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