Solvent-Assisted Ketone Reduction by a Homogeneous Mn Catalyst.

ABSTRACT: The choice of a solvent and the reaction conditions often defines the overall behavior of a homogeneous catalytic system by affecting the preferred reaction mechanism and thus the activity and selectivity of the catalytic process. Here, we explore the role of solvation in the mechanism of ketone reduction using a model representative of a bifunctional Mn-diamine catalyst through density functional theory calculations in a microsolvated environment by considering explicit solvent and fully solvated ab initio molecular dynamics simulations for the key elementary steps. Our computational analysis reveals the possibility of a Meerwein-Ponndorf-Verley (MPV) type mechanism in this system, which does not involve the participation of the N-H moiety and the formation of a transition-metal hydride s

SUBMITTER: Krieger AM 

PROVIDER: S-EPMC9326964 | biostudies-literature | 2022 Jul

REPOSITORIES: biostudies-literature