Isomers of some vinyl and allyl compounds |
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| Authors: | V. V. Zaitseva T. G. Tyurina A. V. Shtonda S. Yu. Zaitsev |
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| Affiliation: | 1.Litvinenko Institute of Physical Organic and Coal Chemistry,National Academy of Sciences of Ukraine,Donetsk,Ukraine;2.Institute of Bioorganic Chemistry,Russian Academy of Sciences,Moscow,Russia |
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| Abstract: | The structures of two rotational isomers of styrene, methyl methacrylate, N-vinylpyrrolidone, and allyl benzoate found by AM1 calculations are discussed. Their formation is indicated by the presence of two minima on the curves of the rotation barriers around the C1-C2, C2-N3 and C(=O)-O, O-C(H2) bonds. The structures of the isomers of allyl compounds were detected capable of providing the cyclization reaction and hydrogen atom elimination. It was found that both double bonds were of similar reactivity. The suggested structures of the isomers can participate in intermolecular interactions with the formation of self-associates and heteroassociates (molecular complexes) due to the presence of C=C and C=O groups with different degree of conjugation. |
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