Abstract
AbstractThe effects of the Lewis acid (LA) AlCl3 catalyst on the oxa‐Diels‐Alder (ODA) reaction of 2‐aryl‐butadiene 1 toward benzaldehyde 2 have been studied within the molecular electron density theory at the M06‐2X/6‐311G(d,p) computational level. Coordination of the LA AlCl3 to the carbonyl oxygen of benzaldehyde 2 not only considerably accelerates the reaction, but also facilitates the ODA reaction along a high polar two‐step mechanism. The complete regioselectivity and endo‐stereoselectivity experimentally observed are explained through Parr functions, respectively, non‐covalent interactions analyses. Electron localization function topological analysis along the most favorable meta/endo reaction path permits characterizing the C‐C and C‐O single bond formation along this two‐step mechanism.
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