Abstract
The B2PLYP/6-311+G**//B3LYP/6-31+G* approach was applied to study the superbase-activated interaction of aniline molecule with three molecules of acetylene. The mechanism of the new cascade assembly of N-phenyl-2,5-dimethylpyrrole has been investigated and presented. It is shown that the cascade competes with the experimentally observed reaction of acetylene polymerization due to the comparable activation barriers of the rate-determining stages.
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