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| Title
| - A Theoretical Study of the Reaction of Alkynylboranes withButadiene: Competition between Cycloaddition andAlkynylboration
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| Abstract
| - The reactions of alkynyldihaloboranes and alkynyldialkylboranes with butadiene have been exploredby using DFT methods at the B3LYP level with the 6-31G* basis set. Transition structures for theconcerted [4+2] cycloaddition have been found for the alkynylborane derivatives. Along with these,another reactive pathway has been found for the cycloaddition process with transition structuresof high [4+3] character. The transition structures for the 1,4-alkynylboration processes have alsobeen found. The geometries computed for the cycloaddition transition structure with high [4+3]character and the 1,4-alkynylboration transition structures are surprisingly similar though leadingto different products. IRC calculations suggest that the [4+3] cycloaddition and alkynylborationpathways are associated by a zwitterionic structure.
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