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Citation: Chen Li-Tao, Chen Guang-Ju, Fu Xiao-Yuan. AM1 Studies of Two Pathways of Vinylacetylene React with Nitric Oxide[J]. Acta Physico-Chimica Sinica, ;1998, 14(11): 1001-1006. doi: 10.3866/PKU.WHXB19981108 shu

AM1 Studies of Two Pathways of Vinylacetylene React with Nitric Oxide

1.
Institute of Chemical Engineering,Zhejiang Industrial University,Hangzhou 310014

Received Date: 23 February 1998
Available Online: 15 November 1998

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.
- Vinylacetylene,
- Nitric oxide,
- Radical,
- Acrylonitrile
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