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.