title: Probing Ionic Crystals by the Invariom Approach: An Electron Density Study of Guanidinium Chloride and Carbonate.
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.
authors.affiliation: A. N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, 119991, Vavilova Str., 28, Moscow (Russia). unelya@xrlab.ineos.ac.ru.
authors.forename: Yulia V
authors.initials: YV
authors.lastname: Nelyubina
authors.affiliation: A. N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, 119991, Vavilova Str., 28, Moscow (Russia).
authors.forename: Konstantin A
authors.initials: KA
authors.lastname: Lyssenko
mesh_terms: D002255:Carbonic Acid / Q000737:chemistry*; D019791:Guanidine / Q000737:chemistry*; D006860:Hydrogen Bonding; D008958:Models, Molecular; D011789:Quantum Theory; D014961:X-Ray Diffraction
chemical_list: D002255:Carbonic Acid; D019791:Guanidine
keywords: X-ray diffraction; invariom approach; ionic crystals; quantum chemistry; topological analysis