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Issue 10, 1989
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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.

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Article type: Paper
DOI: 10.1039/C39890000623
Citation: J. Chem. Soc., Chem. Commun., 1989,0, 623-625
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    A comparison of semi-empirical SCF–MO and ab initio energy surfaces for the Beckmann rearrangement

    P. A. Hunt and H. S. Rzepa, J. Chem. Soc., Chem. Commun., 1989, 0, 623
    DOI: 10.1039/C39890000623

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