Probing Ionic Crystals by the Invariom Approach: An Electron Density Study of Guanidinium Chloride and Carbonate
Yulia V Nelyubina1, Konstantin A Lyssenko2
1A. N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, 119991, Vavilova Str., 28, Moscow (Russia). unelya@xrlab.ineos.ac.ru.
Abstract:
A comparative study of two guanidinium salts, chloride and carbonate, is carried out to test the performance of the invariom approach for ionic crystals. Although treating them as formed by isolated ions with no charge transfer between them, the invariom approach provides features of interionic contacts that are amazingly similar to those obtained from conventional charge density analysis of high-resolution X-ray diffraction data, thus emerging as an easy way towards reliable description of chemical bonding peculiarities in ionic crystals.
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