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• W1996516263 abstract "Abstract It was experimentally shown in Diels‐Alder reactions that symmetrically 1,4‐disubstituted dienes exhibit high regio‐ and endoselectivity induced by the ( E , Z ) configuration of the double bonds. In order to understand the origin of this selectivity, the transition states associated with the reaction between a series of such dienes (R = OMe, CH 3 , NH 2 , F, CN) on substituted ethylene (R′ = CO 2 Me, CN, F, OMe) were determined by DFT calculations. If the regioselectivity confirmed by a single‐point MP2 calculation is predicted to be good in most cases, its direction remains difficult to predict; the R′ group of the dienophile can orient itself toward either the ( Z ) or the ( E ) side of the diene. Neither primary nor secondary frontier orbital interactions appear to be able to rationalize these results. They are more likely explained by a delicate balance between steric and electrostatic interactions. This hypothesis is further supported by the calculated reactivity of the ( E , E ) and ( Z , Z ) corresponding dienes. In any case, a standard DFT calculation, confirmed by a single‐point MP2 step, is likely to provide a reliable guideline for a synthesis strategy that allows the control of up to four stereogenic centres in a single reaction step.(© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2008)" @default.
• W1996516263 created "2016-06-24" @default.
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• W1996516263 date "2008-06-01" @default.
• W1996516263 modified "2023-09-30" @default.
• W1996516263 title "Diels–Alder Reactions of Symmetrically 1,4-Disubstituted Dienes: Theoretical Study on the Influence of the Configuration of the Double Bonds on the Regio- and Endoselectivity" @default.
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• W1996516263 doi "https://doi.org/10.1002/ejoc.200701082" @default.
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