Russian Chemical Bulletin

, Volume 42, Issue 1, pp 87–89 | Cite as

The MNDO study of the potential energy surface for 1,5-H-migration in the radicals ĊCl2(CH2)2X(Me)2Et (X = C, Si, Ge)

  • W. V. Pinyaskin
  • I. V. Stankevich
  • R. G. Gasanov
  • A. L. Chistyakov
Physical Chemistry
  • 19 Downloads

Abstract

The optimal geometries of the radicals ĊCl2(CH2)2X(Me)2Et [R1(X)] and CHCl2(CH2)2XMe2CHMe [R2(X)] (X = C, Si, Ge) and the transition state structures for 1,5-hydrogen migration in the radical R1(X) (R1(X) → R2(X)) are determined by use of the MNDO method with unrestricted Hartree-Fock approximation. It is found that the activation energies of these reactions increase on going from C to Si by 1.40 kcal/mole and decrease on going from Si to Ge by 0.56 kcal/mole.

Key words

MNDO (UHF) 1,5-H-migration activation energy 

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. 1.
    N.V.Blinova, L.V.Il'inskaya, N.V.Kruglova, and R.G.Gasanov,Kinet. katal., 1990,31, 1150 [Kinetics and Catalysis, 1990 (Engl.Transl.)].Google Scholar
  2. 2.
    R.A.Jackson, K.I.Ingold, D.Griller, and A.Snazran,J.Am.Chem Soc., 1985,107, 208.Google Scholar
  3. 3.
    M.S.J.Dewar and W.Thiel,J.Am.Chem.Soc., 1977,99, 4899.Google Scholar
  4. 4.
    T.Clark,A Handbook of Computational Chemistry, John Wiley & Sons, Inc., New York, Chichester, Brisbane, Torontro, Singapore, 1985.Google Scholar
  5. 5.
    S.Benson,Thermochemical Kinetics, John Wiley & Sons, Inc., New York, London, Sydney, 1968.Google Scholar
  6. 6.
    M.Lebret, P.Maserole, J.Satje,The Organic Compounds of Germanium, John Wiley & Sons, Inc., London, New York, Sydney, Toronto, 1971.Google Scholar

Copyright information

© Plenum Publishing Corporation 1993

Authors and Affiliations

  • W. V. Pinyaskin
    • 1
  • I. V. Stankevich
    • 1
  • R. G. Gasanov
    • 1
  • A. L. Chistyakov
    • 1
  1. 1.A.N.Nesmeyanov Institute of Organoelement CompoundsRussian Academy of SciencesMoscowRussian Federation

Personalised recommendations