Dynamic Effects on Migratory Aptitudes in Carbocation Reactions

Carbocation rearrangement reactions are of great significance to synthetic and biosynthetic chemistry. In pursuit of a scale of inherent migratory aptitude that takes into account dynamic effects, both uphill and downhill ab initio molecular dynamics (AIMD) simulations were used to examine competing...

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Veröffentlicht in:	Journal of the American Chemical Society 2021-01, Vol.143 (2), p.1088-1097
Hauptverfasser:	Feng, Zhitao, Tantillo, Dean J
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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