Reaction Mechanism of an Intramolecular Oxime Transfer Reaction: A Computational Study
Moilanen, J., Neuvonen, A., & Pihko, P. (2014). Reaction Mechanism of an Intramolecular Oxime Transfer Reaction: A Computational Study. Journal of Organic Chemistry, 79(5), 2006-2014. https://doi.org/10.1021/jo402676z
Julkaistu sarjassa
Journal of Organic ChemistryPäivämäärä
2014Oppiaine
Epäorgaaninen ja analyyttinen kemiaOrgaaninen kemiaInorganic and Analytical ChemistryOrganic ChemistryTekijänoikeudet
© 2014 American Chemical Society
Density functional theory (PBE0/def2-TZVPP) calculations in conjunction with a polarizable continuum model were used to assess the mechanism of the intramolecular oxime transfer reaction that leads to the formation of isoxazolines. Different diastereomers of the intermediates as well as different oximes (formaldehyde and acetone oxime) were considered. The computed reaction profile predicts the water-addition and -expulsion steps as the highest barriers along the pathway, a conclusion that is in line with the experimental evidence obtained previously for these reactions.
Julkaisija
American Chemical SocietyISSN Hae Julkaisufoorumista
0022-3263Julkaisu tutkimustietojärjestelmässä
https://converis.jyu.fi/converis/portal/detail/Publication/23755273
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