LAUSR

Abstract Ni-catalyzed C−O bond activation of esters provides an unprecedented synthetic approach to utilize esters. To understand the mechanistic details of the Ni-catalyzed C−O bond activation, computational chemists have dedicated remarkable efforts to elucidate the origins of reactivities and selectivities of this important process. In order to provide a general perspective of this exciting area, this review summarizes the recent advances of the computational studies involving Ni-catalyzed C−O bond activation of esters. The mechanistic models of C−O bond cleavage are categorized in three types, and the key mechanistic information regarding the control of reactivities and selectivities is presented.