Skip to main content
SpringerLink
Log in

Calculating the geometrical parameters of iminoxy radicals using the unrestricted Hartree-Fock-Roothaan method. 2. The radicals Z-HFC=NO. and E-HFC=NO.

  • Physical Chemistry
  • Published:
Bulletin of the Academy of Sciences of the USSR, Division of chemical science Aims and scope

Conclusions

  1. 1.

    The unrestricted Hartree-Fock method with corrected bond lengths was used to determine the equilibrium geometrical configurations of the radicals Z-HFC=NO. and E-HFC=NO..

  2. 2.

    The difference between the energies of the diasteromeric forms of the HFC=NO. radical is ∼1.6 kcal/mole; the Z form is the more stable.

  3. 3.

    When the Z-HFC=NO. and E-HFC=NO. radicals form from the diamagnetic molecules Z-HFC=NOH and E-HFC=NOH, the length of the =N-O bond decreases ∼0.15 Å, the C=N-O angle widens ∼10°, while the geometrical configuration of the HFC=N-group changes insignificantly.

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

Literature cited

  1. J. R. Thomas, J. Am. Chem., Soc.,86, 1446 (1964).

    Google Scholar 

  2. A. Alberti, G. Barbaro, A. Battaglia, et al., J. Org. Chem.,46, 742 (1981).

    Google Scholar 

  3. A. V. Il'yasov, I. D. Morozova, A. A. Vafina, and M. B. Zuev, EPR Spectra and the Stereochemistry of Phosphorus-Containing Free Radicals [in Russian], Nauka, Moscow (1985).

    Google Scholar 

  4. M. Yu. Balakina, M. B. Zuev, and I. D. Morozova, Izv. Akad. Nauk SSSR, Ser. Khim., No. 12, 2783 (1988).

    Google Scholar 

  5. M. R. Peterson and R. A. Poirier, MONSTERGAUSS-81 program, University of Toronto, Toronto, Canada (1981).

    Google Scholar 

  6. M. T. Nguen and T. K. Ha, J. Mol. Struct. (Theochem.),88, 127 (1982).

    Google Scholar 

  7. D. J. DeFrees, K. Raghavachiri, H. B. Schlegel, and J. A. Pople, J. Am. Chem., Soc.,104, 5576 (1982).

    Google Scholar 

  8. D. J. Armstrong and G. T. Walker, J. Mol. Struct. (Theochem.),149, 369 (1987).

    Google Scholar 

  9. L. Farnell, J. A. Pople, and L. Radom, J. Phys. Chem.,87, 79 (1983).

    Google Scholar 

  10. H. G. Mack, B. Steger, and H. Oberhammer, Chem. Phys. Lett.,129, 582 (1986).

    Google Scholar 

  11. I. N. Levine, J. Phys. Chem.,38, 2326 (1963).

    Google Scholar 

Download references

Author information

Authors and Affiliations

  1. A. E. Arbuzov Institute of Organic and Physical Chemistry, Kazan Branch, Academy of Sciences of the USSR, USSR

    M. Yu. Balakina, M. B. Zuev & I. D. Morozova

Authors
  1. M. Yu. Balakina
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. M. B. Zuev
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. I. D. Morozova
    View author publications

    You can also search for this author in PubMed Google Scholar

Additional information

Translated from Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, pp. 310–314, February, 1989.

Rights and permissions

Reprints and permissions

About this article

Cite this article

Balakina, M.Y., Zuev, M.B. & Morozova, I.D. Calculating the geometrical parameters of iminoxy radicals using the unrestricted Hartree-Fock-Roothaan method. 2. The radicals Z-HFC=NO. and E-HFC=NO. . Russ Chem Bull 38, 263–266 (1989). https://doi.org/10.1007/BF00953610

Download citation

  • Received:

  • Issue Date:

  • DOI: https://doi.org/10.1007/BF00953610

Keywords

Search

Navigation