Quantum-chemical description of interactions in the PhNH2/HCCH system in a superbasic medium

Abstract

The B2PLYP/6-311//B3LYP/6-31 approach was applied to study the superbase-activated interactionof aniline molecule with three molecules of acetylene. The mechanism of the new cascade assembly ofN-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.