Abstract
The mechanism of the reaction between hydroxylamine and N-allenylpyrrole-2-carbaldehyde has been studied using quantum-chemical methods (B2PLYP-D2/6-311+G**//B3LYP/6-31+G*). It is shown that the calculations should take into account the solvent molecules. Solvent molecules provide both proton transfer and adequate reproduction of activation barriers. It is found that two solvent molecules are necessary for modeling oximation reaction, whereas only one solvent molecule is sufficient for the cyclization step.
Export citation and abstract BibTeX RIS
Content from this work may be used under the terms of the Creative Commons Attribution 3.0 licence. Any further distribution of this work must maintain attribution to the author(s) and the title of the work, journal citation and DOI.