Au^I Complexes with Planar Tetracoordinate Carbon and Their Catalytic Activity for the Rearrangement of Allylic Acetates: A Computational Study.

ABSTRACT: Since the experimental synthesis of C₂B₂H₂ in 2017, the general class of C₂B₂R₂ with variable substituent group R has been speculated and is expected. Here we computationally investigate two rhombus molecules C₂B₂Me₂ (a) and C₂B₂ tBu₂ (b) which are confirmed to have carbene characteristics arising from charge shift based on the ab initio valence bond (VB) computations. These novel carbene molecules are structurally similar to N-heterocyclic carbenes (IMe and ItBu). Using them as ligands, six complexes (C₂B₂R₂)₂Au^I, (C₂B₂R₂)AuCl and (C₂

SUBMITTER: Zhang M 

PROVIDER: S-EPMC11966577 | biostudies-literature | 2025 Apr

REPOSITORIES: biostudies-literature