View PDF Version
 
DOI: 10.1039/A801560K (Paper) Reference Section for: Chem. Commun., 1998, 1179-1180

Cuprophilicity, a still elusive concept: a theoretical analysis of the ligand-unsupported CuI–CuI interaction in two recently reported complexes

(Note: The full text of this document is currently only available in the PDF Version )

Josep-M. Poblet and Marc Bénard

Abstract

Density functional theory (DFT) calculations explain the short ligand-unsupported CuI–CuI contact recently reported for the [CuL]+[CuCl2]– complex [L = 1,1′-bis(2-pyridyl)octamethylferrocene] by a strong electrostatic attraction (–64 kcal mol–1) between the two moieties and rule out the initially suggested metallophilic interaction, but cuprophilicity might account for the dimerization occurring in a family of trimetallic complexes.

References

  1. (a) H. Schmidbaur, W. Graf and G. Müller, Angew. Chem., Int. Ed. Engl., 1988, 27, 417 CrossRef; (b) H. Schmidbaur, Gold Bull., 1990, 23, 11 Search PubMed.
  2. P. Pyykkö, Chem. Rev., 1997, 97, 597 CrossRef.
  3. P. Pyykkö, J. Li and N. Runeberg, Chem. Phys. Lett., 1994, 218, 133 CrossRef.
  4. See, for example: S. P. Abraham, A. G. Samuelson and J. Chandrasekhar, Inorg. Chem., 1993, 32, 6107 Search PubMed and references therein.
  5. K. Singh, J. R. Long and P. Stavropoulos, J. Am. Chem. Soc., 1997, 119, 2942 CrossRef CAS.
  6. U. Siemeling, U. Vorfeld, B. Neumann and H.-G. Stammler, Chem. Commun., 1997, 1723 RSC.
  7. P. Pyykkö, N. Runeberg and F. Mendizabal, Chem. Eur. J., 1997, 3, 1451 CrossRef CAS.
  8. F. L. Hirshfeld, Theor. Chim. Acta, 1977, 44, 129 CrossRef CAS.
  9. G. Voronoï, Journal für die reine und angewandte Mathematik, 1908, 134, 198 Search PubMed.
  10. K. Kitaura and K. Morokuma, Int. J. Quantum Chem., 1976, 10, 325 CrossRef CAS.
  11. P. S. Bagus, K. Herrmann and C. W. Bauschlicher, Jr., J. Chem. Phys., 1984, 80, 4378 CrossRef CAS; 1984, 81, 1966.
  12. P. C. Healy, J. D. Kildea, B. W. Skelton and A. H. White, Aust. J. Chem., 1989, 42, 115 CAS.
  13. (a) M. K. Ehlert, S. J. Rettig, A. Storr, R. C. Thompson and J. Trotter, Can. J. Chem., 1990, 68, 1444 CAS; 1992, 70, 2161; (b) N. Masciocchi, M. Moret, P. Cairati, A. Sironi, G. Ardizzoia and G. L. Monica, J. Am. Chem. Soc., 1994, 116, 7668 CrossRef CAS.
  14. (a) ADF 2.3 User's Guide, Chemistry Department, Vrije Universiteit, Amsterdam, The Netherlands, 1997; (b) E. J. Baerends, D. E. Ellis and P. Ros, Chem. Phys., 1973, 2, 41 CrossRef CAS; (c) G. te Velde and E. J. Barrends, J. Comput. Phys., 1992, 99, 84 CrossRef CAS.
  15. S. H. Vosko, L. Wilk and M. Nusair, Can. J. Phys., 1980, 58, 1200 CrossRef CAS.
  16. (a) A. D. Becke, J. Chem. Phys., 1986, 84, 4524 CrossRef CAS; (b) A. D. Becke, Phys. Rev. A, 1988, 38, 3098 CrossRef CAS.
  17. J. P. Perdew, Phys. Rev. B, 1986, 33, 8882; 1986, 34, 7406.
  18. J. G. Snijders, E. J. Baerends and P. Vernooijs, At. Nucl. Data Tables, 1982, 26, 483 Search PubMed.
Click here to see how this site uses Cookies. View our privacy policy here.