A comparison of semi-empirical SCF–MO and ab initio energy surfaces for the Beckmann rearrangement
Abstract
The PM3 semi-empirical SCF–MO procedure and ab initio theory at the correlated MP2/3-21G level predict both concerted and stepwise pathways for the Beckmann rearrangement of formaldehyde oxime, whereas no concerted pathway exists at the MNDO, AM1, or RHF/3-21G levels.