Skip to main content
SpringerLink
Log in

Semiempirical versusab initio calculations of molecular properties

II. Comparative study of interatomic distances and bond angles in some strained medium size hydrocarbons as obtained by the STO-3G, MINDO/3 and IMOA methods

  • Original Investigations
  • Published:
Theoretica chimica acta Aims and scope Submit manuscript

Abstract

A comparative study of the structural parameters in some strained spirohydrocarbons is presented. The theoretical values provided by the STO-3G, MINDO/3 and IMOA methods are in reasonable agreement with each other and with available experimental data offering thus a posteriori justification of the employed approximate schemes.

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. Halgren, T. A., Kleier, D. A., Hall, J. H., Jr., Brown, L. D., Lipscomb, W. N.: J. Am. Chem. Soc.100, 6595 (1978)

    Google Scholar 

  2. Graovac, A., Maksić, Z. B., Rupnik, K., Veseli, A.: Croat. Chem. Acta49, 695 (1977) and the references cited therein

    Google Scholar 

  3. Bloor, J. E., Maksić, Z. B.: Proc. Second Int. Symp. NQR Spectry, Pisa, Italy, 1975, p. 1

  4. Radom, L., Latham, W. A., Hehre, W. J., Pople, J. A.: J. Am. Chem. Soc.93, 5339 (1971)

    Google Scholar 

  5. Hehre, W. J., Pople, J. A.: J. Am. Chem. Soc.97, 6941 (1975)

    Google Scholar 

  6. Kao, J., Radom, L.: J. Am. Chem. Soc.100, 760 (1978)

    Google Scholar 

  7. Kao, J., Radom, L.: Tetrahedron34, 2515 (1978)

    Google Scholar 

  8. Bingham, R. C., Dewar, M. J. S., Lo, D. H.: J. Am. Chem. Soc.97, 1285 (1975); J. Am. Chem. Soc.97, 1294 (1975)

    Google Scholar 

  9. Kovačević, K., Maksić, Z. B.: J. Org. Chem.39, 539 (1974)

    Google Scholar 

  10. Maksić, Z. B., Rubčić, A.: J. Am. Chem. Soc.99, 4233 (1977)

    Google Scholar 

  11. Kovačević, K., Moguš, A., Maksić, Z. B.: Croat. Chem. Acta52, 249 (1979)

    Google Scholar 

  12. Schulman, J. M., Venanzi, T.: J. Am. Chem. Soc.96, 4739 (1974)

    Google Scholar 

  13. Bischof, P., Eaton, P. E., Gleiter, R., Heilbronner, E., Jones, T. B., Musso, H., Schmelzer, A., Stober, R.: Helv. Chim. Acta61, 547 (1978)

    Google Scholar 

  14. Ditchfleld, R., Seidman, K.: Chem. Phys. Letters54, 57 (1978)

    Google Scholar 

  15. Bock, C. W., George, P., Trachtman, M.: J. Mol. Structure51, 307 (1979) and references quoted therein

    Google Scholar 

  16. Bischof, P., Gleiter, R., Dürr, H., Ruge, B., Herbst, P.: Chem. Ber.109, 1412 (1976)

    Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Theoretical Chemistry Group, Institute Rudjer Bošković, 41001, Zagreb, Yugoslavia

    Zvonimir B. Maksić & Krešimir Kovačević

  2. Laboratory for High Temperature Materials, Institute Rudjer Bošković, 41001, Zagreb, Yugoslavia

    Andrea Moguš

Authors
  1. Zvonimir B. Maksić
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Krešimir Kovačević
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Andrea Moguš
    View author publications

    You can also search for this author in PubMed Google Scholar

Rights and permissions

Reprints and permissions

About this article

Cite this article

Maksić, Z.B., Kovačević, K. & Moguš, A. Semiempirical versusab initio calculations of molecular properties. Theoret. Chim. Acta 55, 127–132 (1980). https://doi.org/10.1007/BF00576957

Download citation

  • Received:

  • Issue Date:

  • DOI: https://doi.org/10.1007/BF00576957

Key words

Search

Navigation