Abstract
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.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
Dewar, M. J. S., McKee, M. L.: Inorg. Chem. 17, 1075 (1978)
Clark, T., Schleyer, P. V. R.: J. Organomet. Chem. 156, 191 (1978)
Sundberg, K. R., Graham, G. D., Lipscomb, W. N.: J. Am. Chem. Soc. 101, 2863 (1979)
Nagase, S., Ray, N. K., Morokuma, K.: J. Am. Chem. Soc. 102, 4536 (1980)
Chadha, R., Ray, N. K.: Int. J. Quant. Chem., submitted for publication
Dewar, M. J. S., Thiel, W.: J. Am Chem. Soc. 99, 4899, 4907 (1977)
Dewar, M. J. S., McKee, M. L.: J. Am. Chem. Soc. 99, 5231 (1977)
Rothman, M. J., Lohr, L. L., Jr.: Chem. Phys. Letters 70, 405 (1980)
Author information
Authors and Affiliations
Rights and permissions
About this article
Cite this article
Ray, N.K., Chadha, R. MNDO study of reaction paths: Hydroboration of methyl cyanide. Theoret. Chim. Acta 60, 451–454 (1982). https://doi.org/10.1007/BF00548698
Received:
Issue Date:
DOI: https://doi.org/10.1007/BF00548698