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"Non-VSEPR" Structures and Bonding in d(0) Systems.

Martin Kaupp1

  • 1Institut für Anorganische Chemie Universität Würzburg Am Hubland, 97074 Würzburg (Germany).

Angewandte Chemie (International Ed. in English)
|October 10, 2001
PubMed
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Metal complexes with d(0) electronic configurations can show unusual structures deviating from VSEPR theory. This study explores these non-VSEPR structures and the theoretical factors influencing them.

Area of Science:

  • Inorganic Chemistry
  • Organometallic Chemistry
  • Theoretical Chemistry

Background:

  • Traditional structure models like VSEPR theory often fail for metal complexes with d(0) electronic configurations.
  • Unusual structures in d(0) systems, such as bent geometries and trigonal prismatic coordination, have been observed in various inorganic and organometallic compounds.
  • The number of known molecular examples exhibiting non-VSEPR structures has significantly increased, necessitating advanced theoretical explanations.

Purpose of the Study:

  • To provide a comprehensive overview of deviations from regular coordination arrangements in d(0) and related metal complexes.
  • To present and discuss the theoretical framework used to rationalize these unusual structures.
  • To identify and analyze the key factors controlling the structures of these complexes.

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Main Methods:

  • Review and synthesis of computational and experimental data on d(0) and related metal complexes.
  • Detailed discussion of theoretical models explaining non-VSEPR structures.
  • Analysis of factors including metal d orbital participation, core shell polarization, ligand repulsion, and pi bonding.

Main Results:

  • Identified various types of deviations from regular coordination in d(0) complexes.
  • Discussed the interplay of sigma and pi bonding in controlling structures, particularly in heteroleptic complexes.
  • Highlighted the limited applicability of Bent's rule due to the strong influence of pi bonding in these systems.

Conclusions:

  • The structures of d(0) metal complexes are governed by a complex interplay of electronic and steric factors, including d orbital participation, polarization, ligand repulsion, and pi bonding.
  • Understanding these factors is crucial for predicting and controlling the structures and properties of d(0) systems.
  • The study provides guidelines for comprehending the structure-bonding-reactivity relationships in these important transition metal compounds.