Abstract:

Two competitive pathways of the stepwise reaction of vinyl acetylene (VA) with nitric oxide were studied by UAM1 method. The calculations showed that the path Ⅰ(NO attacks VA to form a six-membered cyclic transition state through the 1,4-addition reaction for the first two steps, then decomposed at the last two steps to form CH2O, propionitrole and H ratical) is easier to initiate than path Ⅱ(NO approaches VA with a 1.2-addition to form a four-membered cyclic transition state at its first two steps). However, path Ⅱcall easily take place at its final two steps to form acrylonitrile once it has been initiated.

Key words: Vinylacetylene, Nitric oxide, Radical, Acrylonitrile