Molecular modeling of the kinetic isotope effect for the [1,5]-sigmatropic rearrangement of cis-1,3-pentadiene

Molecular modeling of the kinetic isotope effect for the [1,5]-sigmatropic rearrangement of cis-1,3-pentadiene

The primary kinetic isotope effect for the [1,5] sigmatropic rearrangement reaction of cis-1,3-pentadiene is studied by the direct dynamics method.

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Veröffentlicht in:Journal of the American Chemical Society 1993-03, Vol.115 (6), p.2408-2415
Hauptverfasser: Liu, Yi Ping, Lynch, Gillian C, Truong, Thanh N, Lu, Da Hong, Truhlar, Donald G, Garrett, Bruce C
Format: Artikel
Sprache:eng
Schlagworte:
Chemistry
Exact sciences and technology
Labelled compounds chemistry
Organic chemistry
Reactivity and mechanisms
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Zusammenfassung:The primary kinetic isotope effect for the [1,5] sigmatropic rearrangement reaction of cis-1,3-pentadiene is studied by the direct dynamics method.
ISSN:0002-7863
1520-5126
DOI:10.1021/ja00059a041