π-Electronic communication through mono and multinuclear gold(I) complexes†

  1. Marcin Palusiak1,*,
  2. Célia Fonseca Guerra2,
  3. F. Matthias Bickelhaupt2,*

Article first published online: 14 APR 2009

DOI: 10.1002/qua.22187

Issue

International Journal of Quantum Chemistry

International Journal of Quantum Chemistry

Special Issue: In Honor of Istvan Mayer

Volume 109, Issue 11, pages 2507–2519, 2009

Additional Information

How to Cite

Palusiak, M., Fonseca Guerra, C. and Bickelhaupt, F. M. (2009), π-Electronic communication through mono and multinuclear gold(I) complexes. International Journal of Quantum Chemistry, 109: 2507–2519. doi: 10.1002/qua.22187

Author Information

  1. 1

    Department of Crystallography and Crystal Chemistry, University of £ódź, Pomorska 149/153, PL-90-236 £ódź, Poland

  2. 2

    Department of Theoretical Chemistry and Amsterdam Center for Multiscale Modeling, Scheikundig Laboratorium der Vrije Universiteit, De Boelelaan 1083, NL-1081 HV Amsterdam, Netherlands

*Department of Crystallography and Crystal Chemistry, University of £ódź, Pomorska 149/153, PL-90-236 £ódź, Poland

  1. †

    Dedicated to Professor István Mayer on the occasion of his 65th birthday.

Publication History

  1. Issue published online: 22 MAY 2009
  2. Article first published online: 14 APR 2009
  3. Manuscript Accepted: 11 FEB 2009
  4. Manuscript Received: 18 SEP 2008

Funded by

  • European Union (HPC-Europa Program)
  • National Research School Combination-Catalysis (NRSC-C)
  • Netherlands Organization for Scientific Research (NWO-CW)

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Keywords:

  • gold complexes;
  • metal–ligand bonding;
  • DFT;
  • Kohn–Sham molecular orbital theory

Abstract

We have theoretically studied gold(I) complexes of the type L1-AuI-L2 and HCN-[AuI-CN]n (n = 1–8) using relativistic density functional theory at ZORA-BP86/TZ2P. Our purpose, besides determining structure and stability, is to analyze the bonding in our model systems in the conceptual framework of Kohn–Sham molecular orbital theory in combination with a quantitative bond energy decomposition scheme and analysis of the charge distribution. We focus on the π-bonding interaction for a given ligand-gold coordination bond and how this is affected by the presence of the other ligand. We find pronounced π-electronic communication through the gold(I) valence shell in complexes that involve a π-donor as well as a π-acceptor ligand. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009

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