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Trends in Molecular Geometries and Bond Strengths of the Homoleptic d10 Metal Carbonyl Cations [M(CO)n]x+ (Mx+=Cu+, Ag+, Au+, Zn2+, Cd2+, Hg2+; n=1–6): A Theoretical Study

  1. Anthony J. Lupinetti1,
  2. Volker Jonas3,
  3. Walter Thiel3,
  4. Steven H. Strauss2,
  5. Gernot Frenking1

Article first published online: 30 AUG 1999

DOI: 10.1002/(SICI)1521-3765(19990903)5:9<2573::AID-CHEM2573>3.0.CO;2-J

Issue

Chemistry - A European Journal

Chemistry - A European Journal

Volume 5, Issue 9, pages 2573–2583, 3 September 1999

Additional Information

How to Cite

Lupinetti, A. J., Jonas, V., Thiel, W., Strauss, S. H. and Frenking, G. (1999), Trends in Molecular Geometries and Bond Strengths of the Homoleptic d10 Metal Carbonyl Cations [M(CO)n]x+ (Mx+=Cu+, Ag+, Au+, Zn2+, Cd2+, Hg2+; n=1–6): A Theoretical Study. Chem. Eur. J., 5: 2573–2583. doi: 10.1002/(SICI)1521-3765(19990903)5:9<2573::AID-CHEM2573>3.0.CO;2-J

Author Information

  1. 1

    Fachbereich Chemie, Philipps-Universität, Hans-Meerwein-Strasse, D-35037 Marburg (Germany), Fax: (+49) 6421–28–2189

  2. 2

    Department of Chemistry, Colorado State University, Fort Collins, CO 80523 (USA), Fax: (+1) 970–491–1801

  3. 3

    Organisch-Chemisches Institut der Universität Winterthurerstrasse 190, CH-8057 Zürich (Switzerland), Fax: (+41) 1–6356836

Publication History

  1. Issue published online: 30 AUG 1999
  2. Article first published online: 30 AUG 1999
  3. Manuscript Received: 7 JAN 1999

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Keywords:

  • Bonding analysis;
  • Bond strength;
  • Carbonyl complexes;
  • Quantum chemical calculations;
  • Transition metals

Abstract

Surprising trendsin the M–CO bond dissociation energies (see illustration; n = number of carbonyl ligands) are revealed by quantum chemical calculations for the title molecules. Analysis of the bonding interactions reveals an interplay of coulombic and covalent interactions between the metal cations and CO. Theoretical predictions are made for strongly bound carbonyl complexes which have not yet been synthesized.

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