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.
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Chadha, R., Ray, N.K. MNDO study of reaction paths: Diboration of acetylene. Theoret. Chim. Acta 60, 573–578 (1982). https://doi.org/10.1007/BF00549612
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DOI: https://doi.org/10.1007/BF00549612