Open AccessAssembly of 1H-pyrrole from cyclopentanone oxime and acetylene: a quantum-chemical model
Author(s) -
Alexander S. Bobkov,
N. M. Vitkovskaya
Publication year - 2021
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/1847/1/012051
Subject(s) - acetylene , pyrrole , cyclopentanone , quantum chemical , oxime , chemistry , computational chemistry , furan , reaction mechanism , organic chemistry , photochemistry , catalysis , molecule
Quantum-chemical modeling of the mechanism of 1,4,5,6-tetrahydrocyclo-penta[b]pyrrole assembly from cyclopentanone oxime and acetylene has been carried out. The kinetic and thermodynamic characteristics of all reaction stages are calculated. The computation results have revealed a fundamental possibility of 1,4,5,6-tetrahydro-cyclopenta[b]pyrrole formation via the Trofimov reaction.