Skip to main content
SpringerLink
Log in

Investigation of the electron structures of 2-substituted 1,3-dioxanes by the method of modified neglect of differential overlap (MNDO)

  • Published:
Chemistry of Heterocyclic Compounds Aims and scope

Abstract

The three-dimensional and electron structures of 2-substituted 1,3-dioxanes were investigated by the SCF MO LCAO method within the MNDO approximation. Satisfactory agreement between the calculated and experimental geometrical and energy parameters was obtained. The highest occupied molecular orbital (HOMO) of 2-methyl-, 2-trichloromethyl-, 2-trifluoromethyl-, and 2,2-bis(chloromethyl)-1,3-dioxanes has A' symmetry. The results of the calculations were compared with data from electron-diffraction studies and the photoelectronic spectra.

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. D. L. Rakhmankulov, R. A. Karakhanov, and S. V. Zlot'skii, The Technology of Organic Substances. The Chemistry and Technology of 1,3-Dioxacycloalkanes [in Russian], Vol. 5, All-Union Institute of Scientific and Technical Information, Moscow (1974).

    Google Scholar 

  2. H. J. S. Dewar and W. Thiel, J. Am. Chem. Soc., 99, 4899 (1977).

    Google Scholar 

  3. G. Schultz and I. Hargittai, Acta Chim. Acad. Sci. Hung., 83, 331 (1974).

    Google Scholar 

  4. L. R. Khusnutdinova and G. S. Lomakin, Izv. Akad. Nauk SSSR, Ser. Khim., No. 6, 1433 (1985).

    Google Scholar 

  5. J. O. Anteunis, D. Tavernier, and F. Borremans, Heterocycles, 4, 293 (1976).

    Google Scholar 

  6. L. F. Lapuka, I. G. Bresler, T. A. Gorozhankina, R. S. Musavirov, E. A. Kantor, and D. L. Rakhmankulov, Khim. Geterotsikl. Soedin., No. 8, 1039 (1984).

    Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Ufa Petroleum Institute, 450062, Ufa

    I. G. Bresler, V. B. Kobychev, R. T. Akhmatdinov, E. A. Kantor & D. L. Rakmankulov

Authors
  1. I. G. Bresler
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. V. B. Kobychev
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. R. T. Akhmatdinov
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. E. A. Kantor
    View author publications

    You can also search for this author in PubMed Google Scholar

  5. D. L. Rakmankulov
    View author publications

    You can also search for this author in PubMed Google Scholar

Additional information

Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 7, pp. 894–897, July, 1987.

The authors thank co-workers of Tratu University N. V. Villem and Ya. Ya. Villem for recording the photoelectronic spectra.

Rights and permissions

Reprints and permissions

About this article

Cite this article

Bresler, I.G., Kobychev, V.B., Akhmatdinov, R.T. et al. Investigation of the electron structures of 2-substituted 1,3-dioxanes by the method of modified neglect of differential overlap (MNDO). Chem Heterocycl Compd 23, 734–736 (1987). https://doi.org/10.1007/BF00475636

Download citation

  • Received:

  • Issue Date:

  • DOI: https://doi.org/10.1007/BF00475636

Keywords

Search

Navigation