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Title: A Theoretical mechanistic investigation of asymmetric aziridination by N-Aryl-O-acylhydroxylamines
Authors: Chaves, Humberto
Lobo, A. L.
Prabhakar, S.
Rzepa, H. S.
Keywords: N‐aryl‐O‐acylhydroxylamines
Semi-empirical and empirical calculations
Transition state theory
Transition states mechanisms
Issue Date: 1995
Publisher: AIP Press, New York
Citation: H. T. Chaves, A. M. Lobo, S. Prabhakar and H. S. Rzepa (1995). A Theoretical Mechanistic Investigation of Asymmetric Aziridination by N-Aryl-O-acylhydroxylamines. American Institute of Physics Conference Proccedings 330 - First European Conference on Computational Chemistry, ed. AIP Press, New York, 140-144.
Abstract: This paper reports a theoretical investigation of the most probable mechanism for the asymmetric aziridination of olefins by N‐aryl‐O‐acylhydroxylamines. The transition states of two possible mechanisms (Scheme 2) were studied. The transition state for pathway 2 (oxaziridine as intermediate) has a lower energy of activation than the energy of the transition state for pathway 1. The anionic transition state of pathway 2 is more stable than the neutral transition state.
Peer reviewed: yes
metadata.dc.identifier.doi: 10.1063/1.47868
ISSN: 0094-243X
Appears in Collections:D-TCA - Comunicações com peer review

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