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Testing the tools for revealing and characterizing the iodine-iodine halogen bond in crystals.
Bartashevich, Ekaterina; Yushina, Irina; Kropotina, Kristina; Muhitdinova, Svetlana; Tsirelson, Vladimir.
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  • Bartashevich E; Chemistry Department, South Ural State University, 76 Lenin ave, Chelyabinsk 454080, Russian Federation.
  • Yushina I; Chemistry Department, South Ural State University, 76 Lenin ave, Chelyabinsk 454080, Russian Federation.
  • Kropotina K; Chemistry Department, South Ural State University, 76 Lenin ave, Chelyabinsk 454080, Russian Federation.
  • Muhitdinova S; Chemistry Department, South Ural State University, 76 Lenin ave, Chelyabinsk 454080, Russian Federation.
  • Tsirelson V; Quantum Chemistry, Mendeleev University of Chemical Technology of Russia, 9, Miusskaya Square, Moscow 125047, Russian Federation.
Acta Crystallogr B Struct Sci Cryst Eng Mater ; 73(Pt 2): 217-226, 2017 Apr 01.
Article en En | MEDLINE | ID: mdl-28362285
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 σ-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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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Acta Crystallogr B Struct Sci Cryst Eng Mater Año: 2017 Tipo del documento: Article Pais de publicación: Reino Unido
Texto completo
Añadir a Mi BVS
Imprimir
XML
PubMed Links
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Acta Crystallogr B Struct Sci Cryst Eng Mater Año: 2017 Tipo del documento: Article Pais de publicación: Reino Unido