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Alder-ene reaction: Aromaticity and activation-strain analysis by Israel Fernández; F. Matthias Bickelhaupt is a Chemistry article available to read on EtoBox.
What is Alder-ene reaction: Aromaticity and activation-strain analysis about?
We have computationally explored the trend in reactivity of the Alder-ene reactions between propene and a series of seven enophiles using density functional theory at M06-2X/def2-TZVPP. The reaction barrier decreases along the enophiles in the order Thus, barriers drop in particular, if thirdperiod atoms become involved in the double bond of the enophile. Activation-strain analyses show that this trend in reactivity correlates with the activation strain associated with deforming reactants from their equilibrium structure to the geometry they adopt in the transition state. We discuss the origin of this trend and its relationship with the extent of synchronicity between H transfer from ene to enophile and the formation of the new CAC bond.
Who reads Alder-ene reaction: Aromaticity and activation-strain analysis?
It is typically read by researchers, students, and practitioners in Chemistry.
- Author
- Israel Fernández; F. Matthias Bickelhaupt
- Publisher
- John Wiley and Sons; Wiley (John Wiley & Sons); John Wiley & Sons Inc.; Wiley (ISSN 0192-8651)
- Published
- 2011
- Language
- EN
- Field
- Chemistry (Physical Sciences)