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MNDO study of reaction paths: Hydroboration of methyl cyanide (1982)

Ray, Naba K. ; Chadha, Rita

Springer

Theoretical chemistry accounts 60 (1982), S. 451-454

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ISSN: 1432-2234

Keywords: Hydroboration of methyl cyanide ; Effect of methyl substitution ; Charge-transfer effects

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology

Notes: 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.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1007/BF00548698

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