Journal
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS
Volume 73, Issue -, Pages 217-226Publisher
INT UNION CRYSTALLOGRAPHY
DOI: 10.1107/S2052520617002931
Keywords
iodine halogen bond; Laplacian of electron density; electron localization function; one-electron potential; quinolinium polyiodide
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Funding
- Russian Foundation for Basic Research [17-03-00406]
- Ministry of Education and Science of the Russian Federation [4.1157.2017/PP]
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To understand what tools are really suitable to identify and classify the iodine-iodine non-covalent interactions in solid organic polyiodides, we have examined the anisotropy of the electron density within the iodine atomic basin along and across the iodine-iodine halogen bond using the Laplacian of electron density, one-electron potential and electron localization function produced by Kohn-Sham calculations with periodic boundary conditions. The Laplacian of electron density exhibits the smallest anisotropy and yields a vague picture of the outermost electronic shells. The one-electron potential does not show such a deficiency and reveals that the valence electron shell for the halogen-bond acceptor iodine is always wider than that for the halogen-bond donor iodine along its sigma-hole direction. We have concluded that the one-electron potential is the most suitable for classification of the iodine-iodine bonds and interactions in complicated cases, while the electron localization function allows to distinguish the diiodine molecule bonded with the monoiodide anion from the typical triiodide anion.
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