Skip to main content
SpringerLink
Log in

Study on the covalence of Cu and chemical bonding in an inorganic fullerene-like molecule, [CuCl]20[Cp*FeP5]12 [Cu-(CH3CN)+ 2Cl-]5, by a density functional approach

  • Published:
Science in China Series B: Chemistry Aims and scope Submit manuscript

Abstract

The electronic structure and chemical bonding in a recently synthesized inorganic fullerene-like molecule, [CuCl]20[Cp*FeP5]12[Cu-(CH3CN) + 2Cl−]5 has been studied by a density functional approach. Geometrical optimization of the three basic structural units of the molecule is performed with Amsterdam Density Functional Program. The results are in agreement with the experiment. Localized MO’s obtained by Boys-Foster method give a clear picture of the chemical bonding in this molecule. The reason why CuCl can react with Cp*FeP5 in solvent CH3CN to form the fullerene-like molecule is explained in terms of the soft-hard Lewis acid base theory and a new concept of covalence.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Similar content being viewed by others

References

  1. Bai, J. F., Alexander, V. V., Manfred, S., Synthesis of inorganic fullerene-like molecules, Science, 2003, 300: 781–783.

    Article  CAS  Google Scholar 

  2. Amsterdam Density Functional (ADF), Version 2003.2; Scientific Computing and Modeling, Theoretical Chemistry, Amsterdam: Virje University, 2003.

    Google Scholar 

  3. Vosko, S. H., Wilk, L., Nusair, M., Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis, Can. J. Phys., 1980, 58: 1200–1211.

    Article  CAS  Google Scholar 

  4. Becke, A. D., Density-functional exchange-energy approximation with correct asymptotic behavior, Phys. Rev. A, 1988, 38: 3098- 3100.

    Article  CAS  Google Scholar 

  5. Perdew, J. P., Density-functional approximation for the correlation energy of the inhomogeneous electron gas, Phys. Rev. B, 1986, 33: 8822–8824.

    Article  Google Scholar 

  6. Boerrigter, P. M., Velde, G. T., Baerends, E. J., Three-dimensional numerical integration for electronic structure calculations, Int. J. Quant. Chem., 1988, 33: 87–113.

    Article  CAS  Google Scholar 

  7. Velde, G. T., Baelends, E. J., Numerical integration for polyatomic systems, J. Comput. Phys., 1992, 99: 84–98.

    Article  Google Scholar 

  8. Broyden, C. G., The convergence of a class of double-rank minimization algorithms 2, The new algorithm, J. of the Inst. for Math. and Applications, 1970, 6: 222–231.

    Google Scholar 

  9. Fletcher, R., A new approach to variable-metric algorithms, Computer Journal, 1970, 13: 317–322.

    Article  Google Scholar 

  10. Goldfarb, D., A family of variable-metric algorithms derived by variational means, Math. Comp., 1970, 24: 23–26.

    Article  Google Scholar 

  11. Shanno, D. F., Conditioning of quasi-Newton methods for function minimization, Mathematics of Computation, 1970, 24: 647–656.

    Article  Google Scholar 

  12. Rüdenberg, C. K., Localized atomic and molecular orbitals, Rev. Mod. Phys., 1963, 35: 457–464.

    Article  Google Scholar 

  13. Boys, S. F., Construction of some molecular orbitals to be approximately invariant for changes from one molecule to another, Rev. Mod. Phys., 1960, 32: 296–299.

    Article  CAS  Google Scholar 

  14. Xu Guangxian, Structural rules of cluster compounds and related molecules (I)—The (nxcπ) formalism, Chemical J. Chinese Universities, 1984, 1: 100–112.

    Google Scholar 

  15. Xu Guangxian, Structural rules of cluster compounds and related molecules (II)—New definition of covalence, Molecular Science, 1983, 1(10): 1–14.

    Google Scholar 

Download references

Author information

Authors and Affiliations

  1. State Key Laboratory of Rare Earth Materials Chemistry and Applications, College of Chemistry and Molecular Engineering, Peking University, 100871, Beijing, China

    Bingwu Wang, Guangxian Xu & Zhida Chen

Authors
  1. Bingwu Wang
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Guangxian Xu
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Zhida Chen
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Guangxian Xu.

Rights and permissions

Reprints and permissions

About this article

Cite this article

Wang, B., Xu, G. & Chen, Z. Study on the covalence of Cu and chemical bonding in an inorganic fullerene-like molecule, [CuCl]20[Cp*FeP5]12 [Cu-(CH3CN)+ 2Cl-]5, by a density functional approach. Sc. China Ser. B-Chem. 47, 91–97 (2004). https://doi.org/10.1360/03yb0177

Download citation

  • Received:

  • Issue Date:

  • DOI: https://doi.org/10.1360/03yb0177

Keywords

Search

Navigation