4. CONCLUSIONS
In this study, DFT calculations were employed to study the mechanism of C−C activation of 1-Benzylcyclopropan-1-ol to yield 1,6-diketone. The catalyst [Cp*RhCl2]2 and additive Ag2CO3 play an important role in controlling the selectivity. In reaction A, the product is 1,6-diketone, whereas the β -hydride elimination product P1’ could not be obtained. The electronic effect could account for the selectivity. In contrast, the product becomes monoketone in reaction B and C. NBO charge calculation was performed to reveal the origin of the selectivity, which could be attributed to be the electronic effect.