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Theoretical Chemistry Accounts

, Volume 129, Issue 3–5, pp 381–387 | Cite as

Theoretical study of the interaction between Pt(0) and MPH3 + fragments in complexes of the [Pt3 (μ-CO)3(PH3)3]–MPH3 + (M = Cu+, Au+, Ag+) type

  • Daniela Donoso
  • Fernando MendizabalEmail author
Regular Article

Abstract

Ab initio calculations suggest that a series of complexes of the [Pt3(μ-CO)3(PH3)3]–MPH3 + type (M = Cu, Au, Ag) are stable. We have studied these complexes at the HF, MP2, B3LYP, and PBE levels of theory. The magnitude of the interaction energies and Pt3–M distances indicate a substantial covalent character of the bond, the latter being confirmed by orbital diagrams. The chemical bond is sensitive to electron correlation effects. In addition, the Fukui index of nucleophilic attack and electrophilicity index on the metal were used to explore possible sites where chemical reactivity may play a role.

Keywords

Platinum clusters Metallic interactions Coin metals 

Notes

Acknowledgments

This research was financed by FONDECYT under Project 1100162 (Conicyt-Chile) and Project Millennium P07-006-F. D.D. has a National Doctoral Fellowship (CONICYT D-21.070.206) and support for the implementation of the Doctoral Thesis no. 24.090.116. We value and appreciate the comments of the referees who read the original manuscript.

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Copyright information

© Springer-Verlag 2010

Authors and Affiliations

  1. 1.Departamento de Química, Facultad de CienciasUniversidad de ChileSantiagoChile

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