Related Experiment Video
Updated: Jun 7, 2025
Combining Solid-state and Solution-based Techniques: Synthesis and Reactivity of ChalcogenidoplumbatesII or IV
Published on: December 29, 2016
Bonding properties and crystal packing in β-(SeCl4)4 derived from Hirshfeld Atom Refinement
Juan de Dios Guzmán-Hernández1, Vojtech Jancik1
1Universidad Nacional Autónoma de México, Instituto de Química, Ciudad Universitaria, Ciudad de México, 04510, Mexico.
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) and Quantum Theory of Atoms in Molecules (QTAIM) were used to evaluate the bonding situation, the electron-density distribution around the Se atom and the interaction energy of the tetramer.
Related Concept Videos
02:42Ionic Crystal Structures
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...
02:52VSEPR Theory and the Basic Shapes
03:24Hybridization of Atomic Orbitals I
02:46Crystal Field Theory - Tetrahedral and Square Planar Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
04:01VSEPR Theory and the Effect of Lone Pairs
02:58Crystal Field Theory - Octahedral Complexes
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...