DFT and experimental study of triallylborane-mediated isomerization of α-allylated azaheterocycles
2019
Triallylborane-mediated thermal trans / cis -isomerization of α-allylated azaheterocycles is a unique stereoselective transformation providing straightforward access to important heterocycles. The main experimental features of this process, namely, thermodynamically controlled isomer ratio, 1,3-allylic strain as a driving force and regioselectivity are quantitatively described by quantum chemical calculations at B3LYP/6-31+G(d,p)/PCM(DMSO) level of theory.
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