Single-Site and Cooperative Bond Activation Reactions with Ylide-Functionalized Tetrylenes: A Computational Study.

ABSTRACT: Due to their transition metal-like behavior divalent group 14 compounds bear huge potential for their application in bond activation reactions and catalysis. Here we report on detailed computational studies on the use of ylide-substituted tetrylenes in the activation of dihydrogen and phenol. A series of acyclic and cyclic ylidyltetrylenes featuring various α-substituents with different σ- and π-donating capabilities have been investigated which demonstrate that particularly π-accepting boryl groups lead to beneficial properties and low barriers for single-site activation reactions, above all in the case of silylenes. In contrast, for the thermodynamically more stable germylenes and stannylenes an alternative mechanism involving the active participation of the ylide li

SUBMITTER: Steinert H 

PROVIDER: S-EPMC9298247 | biostudies-literature | 2021 Dec

REPOSITORIES: biostudies-literature