Bonding properties and crystal packing in β-(SeCl₄)₄ derived from Hirshfeld Atom Refinement.

ABSTRACT: Binary chalcogen halogen EX₄ species represent intriguing systems in terms of chemical bonding theories, such as hypervalency and stereoactivity of lone electron pairs. Instead of a simple molecular EX₄ structure, selenium tetrachloride forms an ionic pair, Cl₃Se⁺Cl^-, that assembles into a tetrameric (SeCl₄)₄ structure, namely, tetra-μ₃-chlorido-dodecachloridotetraselenium. This article describes the charge-density analysis of the tetrameric molecule of β-SeCl₄ based on the aspherical model obtained from Hirshfeld Atom Refinement of the tetrameric molecule and of an explicit cluster of 15 tetramers that simulates the crystal packing. Deformation density, electron localization function (ELF) a

SUBMITTER: Guzman-Hernandez JD 

PROVIDER: S-EPMC11619779 | biostudies-literature | 2024 Dec

REPOSITORIES: biostudies-literature