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Gold complexes with

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The reactions of methane with the gold complexes [Au(OH)], [Au(OCH3)4], [Au(O(CO)2O2] and [Au(O2CH)2]+, [AuI(acac)], [AuIII(acac)2]+ (acac-acetylacetonato) were studied using the DFT/PBE method with the SBK basis set. High activation barriers were obtained for the electrophilic substitution in [Au(OH)], [Au(OCH3)4], [Au(O(CO)2O)2]-and [AuIII(acac)2]+ complexes, which excludes the possibility that these reactions might proceed under mild conditions. The reactions of the [Au(HCO2)2]+ and [AuI(acac)] complexes with methane have rather low energy barriers and proceed through the formation of an intermediate complex. The alternative mechanism of methane oxidation with a gold complex in the presence of oxygen is simulated.


  1. 1

    A. E. Shilov, Metal Complexes in Biomimetic Chemical Reactions, CRC Press, Boca Raton-New York, 1997, 302

  2. 2

    A. E. Shilov and A. A. Shteinman,Coord. Chem. Rev., 1977,24, 97

  3. 3

    W. R. Mason and H. B. Gray,J. Am. Chem. Soc., 1968,90, 5721

  4. 4

    M. S. Kharash and H. S. Isbel,J. Am. Chem. Soc., 1931,53, 3053

  5. 5

    Y. Fuchita, Y. Utsunomiya and M. Yasutake,J. Chem. Soc., Dalton Trans., 2001, 2330

  6. 6

    G. B. Shul’pin,J. Organomet. Chem., 1981,212, 267

  7. 7

    A. S. K. Hashmi,Gold Bull., 2004,37, 51

  8. 8

    A. S. K. Hashmi, J. P. Weyrauch, M. Rudolph and E. Kurpejovic,Angew. Chem. Int. Ed., 2004,43, 6545

  9. 9

    S. Komiya, T. Sone, Y. Usui, M. Hirano and A. Fukuoka,Gold Bull., 1996,29, 131

  10. 10

    C. J. Jones, D. Taube, V. R. Ziatdinov, R.A. Periana, R.J. Nielsen, J. Oxgaard and W. A. Goddard III,Angew. Chem. Int. Ed., 2004,43, 4626

  11. 11

    L. A. Levchenko, A. P. Sadkov, N. V. Lariontseva, E. M. Koldasheva, A. K. Shilova and A. E. Shilov,Dokl. Akad. Nauk, 1999,364, 117;Dokl. Chem., 1999 (Engl. Transl.)

  12. 12

    D. Malesev, Z. Radovic, M. Jelikic-Stankov and M. Bogavac,Anal. Lett., 1991,24, 1159

  13. 13

    L. A. Levchenko, A. P. Sadkov, N. V. Lariontseva, V. S. Kulikova, A. K. Shilova, and A. E. Shilov,Dokl. Akad. Nauk, 2004,394, 2;Dokl. Chem., 2004 (Engl. Transl.)

  14. 14

    H. G. Raubenheimer and S. Cronje,Gold: Progress in Chemistry, Biochemistry, and Technology, Ed. H. Schmidbaur, Wiley, Chichester, 1999, 588

  15. 15

    D.A. Pichugina, A.F. Shestakov and N.E. Kuz'menko,Russ. Chem. Bull., Int. Ed., 2006,55, 195

  16. 16

    J. P. Perdew, K. Burke and M. Ernzerhof,Phys. Rev. Lett., 1996,77, 3865

  17. 17

    D. A. Pichugina, A. F. Shestakov, and N. E. Kuz’menko,Zh. Fiz. Khim., 2004,78, 2027;Russ. J. Phys. Chem., 2004 (Engl. Transl.).

  18. 18

    D. N. Laikov,Chem. Phys. Lett., 1997,281, 151

  19. 19

    H. Basch and P. G. Jasien,Can. J. Chem., 1992,70, 612

  20. 20

    C. Gonzalez and H.B. Schlegel,J. Chem. Phys., 1989,90, 2154

  21. 21

    J. Vicente and M.T. Chicote,Coord. Chem. Rev., 1999,193, 1143

  22. 22

    J. Vicente, M.T. Chicote, M. M. Alvarez-Falcon and P. G. Jones,Chem. Commun., 2004, 2658

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Prof. NE Kuz'menko is Professor of Physical Chemistry at the M.V. Lomonosov Moscow State University. He carried out his Diploma and PhD in the field of theoretical chemistry and molecular spectroscopy. He is currently Head of the Laboratory of Molecular Spectroscopy and Vice-Dean of the Chemistry Department of MSU.

Head of the Laboratory of Transition Metal Catalysis in the Institute of Problems of Physical Chemistry. The scope of his scientific interests is the theoretical study of activation of small molecules in the coordination sphere of transition metal complexes, i.e. C-H bond activation and nitrogen fixation.

DA Pichugina PhD works in Professors N.E. Kuz'menko's and A.F. Shestakov's group where they study the interaction and reactions of small molecules with gold nanoclusters and gold compounds using quantum chemistry methods.

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Pichugina, D., Kuz'menko, N. & Shestakov, A. Gold complexes with. Gold Bull 40, 115–120 (2007).

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  • Gold complexes
  • methane activation
  • quantum chemical methods
  • DFT