Theoretica chimica acta

, Volume 60, Issue 5, pp 451–454 | Cite as

MNDO study of reaction paths: Hydroboration of methyl cyanide

  • Naba K. Ray
  • Rita Chadha
Original Investigations


The hydroboration reaction of methyl cyanide has been investigated by the MNDO method. It has been shown that the reaction requires an activation energy of 25.3 kcal/mol and involves a four-center-like transition state in the rate-determining step. This reaction has been compared with the corresponding reaction of hydrogen cyanide, and the effect of methyl substitution on the reaction has been discussed. The charge-transfer effects accompanying the reaction have also been studied.

Key words

Hydroboration of methyl cyanide Effect of methyl substitution Charge-transfer effects 


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  1. 1.
    Dewar, M. J. S., McKee, M. L.: Inorg. Chem. 17, 1075 (1978)Google Scholar
  2. 2.
    Clark, T., Schleyer, P. V. R.: J. Organomet. Chem. 156, 191 (1978)Google Scholar
  3. 3.
    Sundberg, K. R., Graham, G. D., Lipscomb, W. N.: J. Am. Chem. Soc. 101, 2863 (1979)Google Scholar
  4. 4.
    Nagase, S., Ray, N. K., Morokuma, K.: J. Am. Chem. Soc. 102, 4536 (1980)Google Scholar
  5. 5.
    Chadha, R., Ray, N. K.: Int. J. Quant. Chem., submitted for publicationGoogle Scholar
  6. 6.
    Dewar, M. J. S., Thiel, W.: J. Am Chem. Soc. 99, 4899, 4907 (1977)Google Scholar
  7. 7.
    Dewar, M. J. S., McKee, M. L.: J. Am. Chem. Soc. 99, 5231 (1977)Google Scholar
  8. 8.
    Rothman, M. J., Lohr, L. L., Jr.: Chem. Phys. Letters 70, 405 (1980)Google Scholar

Copyright information

© Springer-Verlag 1982

Authors and Affiliations

  • Naba K. Ray
    • 1
  • Rita Chadha
    • 1
  1. 1.Department of ChemistryUniversity of DelhiDelhiIndia

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