Add time:08/22/2019         Source:sciencedirect.com

Density functional theory (DFT) was used to account and evaluate Co(dppp)-catalyzed regioselective intermolecular hydroacylation of 1,3-dienes and benzaldehydes. All species were entirely optimized at the B3LYP/6-31G(d,p) level (LANL2DZ(f) for Co). The calculations suggested this hydroacylation had two plausible reaction pathways Path I and Path II: the former consisting of three steps—the oxidative cyclization, β-hydrogen elimination, and hydrogen reductive elimination; the latter involving three steps—the oxidative addition of benzaldehyde, hydrogen migration, and reductive elimination. In the Co(dppp)-dienebenzaldehyde complex IM1, the oxidative cyclization occurred prior to the oxidative addition of benzaldehyde. Two π bonds of 1,3-diene showed different reactivity, and the more substituted π bond of 1,3-diene had better reactivity. Moreover, the solvent effect and the effect of one molecule DCE were discussed in detail.

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