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  • 1
    Electronic Resource
    Electronic Resource
    MNDO study of reaction paths: Diboration of acetylene (1982)
    Springer
    Theoretical chemistry accounts 60 (1982), S. 573-578 
    Details
    ISSN: 1432-2234
    Keywords: Diboration of acetylene ; Three-center π-complex ; Charg-transfer effects
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The reaction of B2H4 with acetylene has been studied by the MNDO method. It is shown that the reaction is exothermic and proceeds in two steps. The first step is the formation of a three-center π-complex and this is the rate-determining step of the reaction. The second step is the rearrangement of the π-complex to the product and this step requires a very small amount of activation energy. The activation barrier for the diboration reaction is 12.8 kcal/mol. The proposed mechanism is significantly different from those proposed earlier and explains all experimental data relating to this reaction.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00549612
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    MNDO study of reaction paths: Hydroboration of methyl cyanide (1982)
    Springer
    Theoretical chemistry accounts 60 (1982), S. 451-454 
    Details
    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
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
    Fulltext
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