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Metallophilic interactions from dispersion-corrected density-functional theory.

Alberto Otero-de-la-Roza1, Joel D Mallory1, Erin R Johnson1

  • 1Chemistry and Chemical Biology, School of Natural Sciences, University of California, Merced, 5200 North Lake Road, Merced, California 95343, USA.

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Summary

This study explores metallophilic interactions using advanced computational methods. Relativistic effects, not dispersion, primarily drive aurophilicity by influencing gold

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Area of Science:

  • Computational Chemistry
  • Inorganic Chemistry
  • Quantum Chemistry

Background:

  • Metallophilic interactions, particularly aurophilicity, are crucial in various chemical systems.
  • Previous studies often relied on less accurate computational methods.
  • The role of dispersion and relativistic effects in metallophilicity requires further elucidation.

Purpose of the Study:

  • To conduct a comprehensive investigation of metallophilic interactions.
  • To evaluate the performance of dispersion-corrected density-functional theory (DFT) for studying these interactions.
  • To clarify the contributions of dispersion and relativistic effects to metallophilicity.

Main Methods:

  • Utilizing dispersion-corrected density-functional theory with the exchange-hole dipole moment (XDM) model.
  • Employing the LC-ωPBE-XDM functional for calculations.
  • Validating the computational approach against coupled-cluster benchmark calculations on simple dimers.

Main Results:

  • LC-ωPBE-XDM is identified as a reliable functional for studying closed-shell transition metal interactions, outperforming second-order Møller-Plesset theory.
  • Relativistic effects are found to be key in aurophilicity, not by direct stabilization, but by altering gold's propensity to form ionic structures.
  • Dispersion effects contribute less to stabilization than previously thought and show limited dependence on the specific metal.

Conclusions:

  • The study provides a robust computational framework for metallophilicity research.
  • Relativistic effects play a nuanced role in the unique behavior of gold compared to silver and copper.
  • Dispersion interactions are less dominant in metallophilicity than commonly assumed.