Skip to main content
SpringerLink
Log in

Ligation of Aza bases to the AgF2 molecule: a theoretical study

  • Original Paper
  • Published:
Journal of Molecular Modeling Aims and scope Submit manuscript

Abstract

We have analyzed the electronic structure and chemical bonding for molecular adducts of the Ag(II)F2 molecule with various aza Lewis bases including ammonia, nitriles, secondary amines, and their derivatives exhibiting various degrees of fluorination. Density functional theory calculations indicate that a progressive shift occurs of the spin density from the Ag center towards the coordinating nitrogen atoms of aza ligands, as the ligation energy increases. Chemistry of Ag(II) might be extended with little effort beyond the known aza connections, to include nitriles, perfluorinated nitriles and perfluorinated amines.

Properties of a variety of novel adducts of the AgF2 molecule with two aza bases (L), possible precursors of the AgF2L2 extended solids, were assessed by the DFT calculations

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

Fig. 1
Fig. 2

Similar content being viewed by others

References

  1. Grochala W, Hoffmann R (2001) Angew Chem Int Ed Engl 40:2743-2781. Reader is also referred to two older but very informative reviews [2, 3]

    Google Scholar 

  2. Müller BG (1987) Angew Chem Int Ed Engl 26:1081–1097

    Article  Google Scholar 

  3. McMillan JJ (1962) Chem Rev 62:65–80

    Article  CAS  Google Scholar 

  4. Grochala W (2008) J Fluor Chem 129:71–73

    Google Scholar 

  5. Wang QM, Mak TCW (2001) Chem Commun 807–808

  6. Wang QM, Lee HK, Mak TCW (2002) New J Chem 26:513–515

    Article  CAS  Google Scholar 

  7. Kauffman GB, Houghten RA, Likins RE, Posson PL, Ray RK, Fackler JP Jr, Stubbs RT (1998) Tetrakis (pyridine) silver (2+) peroxydisulfate. In: Darensbourg MY (ed) Inorganic syntheses, vol. 32, pp 177–181, and references therein

  8. Bannerjee RS, Basu S (1964) J Inorg Nucl Chem 26:821–824

    Article  Google Scholar 

  9. Zilbermann I, Hayon J, Maimon E, Ydgar R, Korin E, Bettelheim A (2002) Electrochem Commun 4:862–865

    Article  CAS  Google Scholar 

  10. Kunkely H, Vogler A (2007) Inorg Chem Commun 10:479–481

    Article  CAS  Google Scholar 

  11. Grochala W (2008) Phys Stat Sol RRL 2:71–73

    Article  CAS  Google Scholar 

  12. Grochala W, Porch A, Edwards PP (2004) Solid State Commun 130:137–142

    Article  CAS  Google Scholar 

  13. Grochala W (2006) Scripta Mater 55:811–814

    Article  CAS  Google Scholar 

  14. Romiszewski J, Grochala W, Stolarczyk L (2007) J Phys Cond Master 19:116206–1 to 116206–13

    Google Scholar 

  15. McLain SE, Dolgos MR, Tennant DA, Turner JFC, Barnes T, Proffen T, Sales BC, Bewley RI (2006) Nature Mater 5:561–566

    Article  CAS  Google Scholar 

  16. Grochala W (2006) Nature Mater 5:513–514

    Article  CAS  Google Scholar 

  17. Grochala W (2008) Inorg Chem Commun 11:155–158

    Article  CAS  Google Scholar 

  18. Walker NR, Wright RR, Stace AJ (1999) J Am Chem Soc 121:4837–4844

    Article  CAS  Google Scholar 

  19. Puškar L, Cox H, Goren A, Aitken GDC, Stace AJ (2003) Faraday Discuss 124:259–273

    Article  CAS  Google Scholar 

  20. Guan J, Puškar L, Esplugas RO, Cox H, Stace AJ (2007) J Chem Phys 127:064311–1 to 064311–12

    Google Scholar 

  21. Müller-Rösing HC, Schulz A, Hargittai M (2005) J Am Chem Soc 127:8133–8145

    Article  CAS  Google Scholar 

  22. Grochala W (2006) Phys Stat Sol B 243:R81–R83

    Article  CAS  Google Scholar 

Download references

Acknowledgements

WG thanks for support from the Faculty of Chemistry and ICM UW, and the national grant (N20416732/4321). The computational center in Warsaw (ICM) provided access to the supercomputer resources and to Gaussian’03.

Author information

Authors and Affiliations

  1. Laboratory of Intermolecular Interactions, Faculty of Chemistry, University of Warsaw, Pasteur 1, 02093, Warsaw, Poland

    Wojciech Grochala

  2. Laboratory of Technology of Novel Functional Materials, Interdisciplinary Center for Mathematical and Computational Modeling, University of Warsaw, Pawińskiego 5a, 02106, Warsaw, Poland

    Wojciech Grochala

Authors
  1. Wojciech Grochala
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Wojciech Grochala.

Additional information

This work is dedicated to memory of Wojciech Ochmański, unforgettable person, good-hearted man, whose craftsmanship in work was second-to-none.

Electronic supplementary material

Below is the link to the electronic supplementary material.

ESM 1

contains Kohn–Sham orbitals of AgF2 and Z–matrixes for all molecules studied (DOC 1580 kb)

Rights and permissions

Reprints and permissions

About this article

Cite this article

Grochala, W. Ligation of Aza bases to the AgF2 molecule: a theoretical study. J Mol Model 14, 887–890 (2008). https://doi.org/10.1007/s00894-008-0336-6

Download citation

  • Received:

  • Accepted:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1007/s00894-008-0336-6

Keywords

Search

Navigation