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Related Concept Videos

Ionic Bonding and Electron Transfer02:48

Ionic Bonding and Electron Transfer

Ions are atoms or molecules bearing an electrical charge. A cation (a positive ion) forms when a neutral atom loses one or more electrons from its valence shell, and an anion (a negative ion) forms when a neutral atom gains one or more electrons in its valence shell. Compounds composed of ions are called ionic compounds (or salts), and their constituent ions are held together by ionic bonds: electrostatic forces of attraction between oppositely charged cations and anions.
Valence Bond Theory02:42

Valence Bond Theory

Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...
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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,...
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Crystal Field Theory
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...

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Deciphering the chemical bonding in anionic thallium clusters.

Fei Wang1, Ulrich Wedig, Dasari L V K Prasad

  • 1Max Planck Institute for Solid State Research, Heisenbergstrasse 1, 70569 Stuttgart, Germany.

Journal of the American Chemical Society
|November 16, 2012
PubMed
Summary

Thallium cluster anions, often deemed electron-deficient, are actually electronically saturated. This study reveals the Jahn-Teller effect and spin-orbit coupling explain their bonding, resolving long-standing discrepancies in chemical bonding theories.

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Area of Science:

  • Inorganic Chemistry
  • Materials Science
  • Computational Chemistry

Background:

  • Thallium cluster anions exhibit unusual chemical bonding, defying established rules like Wade-Mingos and Zintl-Klemm concepts.
  • These clusters have been historically mischaracterized as
  • hypoelectronic
  • due to insufficient valence electrons for skeletal bonding.

Purpose of the Study:

  • To provide a consistent description of chemical bonding in thallium cluster anions.
  • To identify mechanisms responsible for the electronic saturation of these clusters.
  • To reconcile theoretical predictions with experimental observations.

Main Methods:

  • Fully relativistic band structure calculations on extended solids.
  • Electronic structure calculations on geometrically optimized, charge-compensated clusters.
  • Group theoretical analysis of electronic state degeneracy.

Main Results:

  • Identified the Jahn-Teller effect and relativistic spin-orbit coupling as key mechanisms.
  • Demonstrated these mechanisms lift degeneracy and open a HOMO-LUMO gap.
  • Confirmed thallium cluster anions are electronically saturated, not hypoelectronic.

Conclusions:

  • The Jahn-Teller effect and spin-orbit coupling provide a consistent explanation for thallium cluster anion bonding.
  • Re-evaluation of electronic structure reveals saturation, not deficiency, in valence electrons.
  • Developed group theoretical procedures for analyzing frontier orbital degeneracy in these systems.