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Related Experiment Videos

Metallophilic interactions in closed-shell copper(I) compounds--a theoretical study.

H L Hermann1, G Boche, P Schwerdtfeger

  • 1Department of Chemistry, The University of Auckland, New Zealand.

Chemistry (Weinheim an Der Bergstrasse, Germany)
|February 2, 2002
PubMed
Summary

This study accurately predicts cuprophilic interactions, revealing they strengthen with ligand donor/acceptor ability. These copper-copper bonds are about one-third as strong as gold-gold bonds.

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Area of Science:

  • Computational Chemistry
  • Inorganic Chemistry
  • Quantum Chemistry

Background:

  • Cuprophilic interactions, or copper-copper bonds, have been debated due to challenges in accurate theoretical prediction.
  • Basis set superposition error (BSSE) significantly impacts calculations of weak interactions involving copper.

Purpose of the Study:

  • To accurately predict and characterize cuprophilic interactions in model copper complexes.
  • To investigate the influence of ligand nature on the strength of copper-copper bonds.
  • To establish a relationship between Cu-Cu bond length and force constant.

Main Methods:

  • Ab initio quantum chemical methods were employed to analyze neutral perpendicular model dimers (CH3CuX)2.
  • A new correlation-consistent pseudopotential valence basis set for copper was developed and validated at the second-order Møller-Plesset level.

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  • Potential-energy data were fitted to the Hershbach-Laurie equation.

    • Main Results:

    • The new basis set significantly reduced BSSE in copper-copper interactions, enabling accurate cuprophilicity predictions.
    • Cu-Cu interaction strength correlates positively with the sigma-donor and pi-acceptor capabilities of the ligand X.
    • Cuprophilic interactions were found to be approximately one-third the strength of aurophilic interactions.

    Conclusions:

    • Accurate theoretical methods are crucial for understanding cuprophilic interactions.
    • Ligand properties are key determinants of copper-copper bond strength.
    • The findings provide a foundation for studying the vibrational properties and relativistic effects in copper compounds.