Abstract
The reaction mechanisms on the Rh-catalyzed mono- and double-decarbonylation of 1,4-diphenylbut-3-yne-1,2-dione (R) have been computationally investigated by employing density functional theory (DFT) calculations. In reaction A, by using Xantphos as ligand and ethylbenzene as solvent, R could afford monodecarbonylated product (P1) firstly and then transform into doubledecarbonylation ynone (P2) irreversibly, so P2 is the major product. In contrast, in reaction B (by employing dppe as ligand and toluene as solvent), the generation of P1 is irreversible, while the second oxidation addition is inaccessible, which causes P1 to be the major product. The possible reason for the selectivity could be attributed to the larger bite angle of Xantphos ligand and larger polarity of ethylbenzene solvent in reaction A.
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