Theoretica chimica acta

, Volume 71, Issue 4, pp 327–331 | Cite as

MNDO calculations of systems with hydrogen bonds S-H

  • Alexander A. Voityuk
  • Audrey A. Bliznyuk


The MNDO method has been modified for the calculation of the properties of complexes with hydrogen bonds S-H-X, X = N, O, F, S. The results obtained are in good agreement with the experimental data.

Key words

MNDO Hydrogen bonds 


Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.


  1. 1.
    Frish MJ, Pople JA, DelBene JE (1985) J Phys Chem 89:3664–3669Google Scholar
  2. 2.
    DelBene JE, Frish MJ, Pople JA (1985) J Phys Chem 89:3669–3674Google Scholar
  3. 3.
    Singh UC, Kollman PA (1984) J Chem Phys 80:353–355Google Scholar
  4. 4.
    Pople JA, Segal GA (1966) J Chem Phys 41:3289–3299Google Scholar
  5. 5.
    Bingham R, Dewar MJS, Lo H (1975) J Am Chem Soc 97:1285–1293Google Scholar
  6. 6.
    Dewar MJS, Thiel W (1977) J Am Chem Soc 99:4899–4907Google Scholar
  7. 7.
    Mohammad S, Hopfinger A (1982) Int J Quant Chem 22:1189–1207Google Scholar
  8. 8.
    Burstein K, Isaev A (1986) Zh Strukt Khim 27(3):3–7Google Scholar
  9. 9.
    Krasnov KS et al (1979) Molecular constants of inorganic compounds. Khimia, Leningrad, USSRGoogle Scholar
  10. 10.
    Hiraoka K, Kebarle P (1977) Can J Chem 55:24–31Google Scholar
  11. 11.
    Mautner M, Sieck W (1985) J Phys Chem 89:5222–5228Google Scholar
  12. 12.
    Scheiner S (1985) Acc Chem Res 18:174–180Google Scholar
  13. 13.
    Bliznyuk AA, Voityuk AA (1986) Zh Strukt Khim 27(4):190–191Google Scholar

Copyright information

© Springer-Verlag 1987

Authors and Affiliations

  • Alexander A. Voityuk
    • 1
  • Audrey A. Bliznyuk
    • 1
  1. 1.Sibirian Branch of the USSR Academy of SciencesInstitute of Bioorganic ChemistryNovosibirskUSSR

Personalised recommendations