Morphological Plasticity of LiCl Clusters Interacting with Grignard Reagent in Tetrahydrofuran.

ABSTRACT: Ab initio molecular dynamics simulations are used to explore tetrahydrofuran (THF) solutions containing pure LiCl and LiCl with CH₃MgCl, as model constituents of the turbo Grignard reagent. LiCl aggregates as Li₄Cl₄, which preferentially assumes compact cubane-like conformations. In particular, an open-edge pseudotetrahedral frame is promoted by solvent-assisted Li-Cl bond cleavage. Among the Grignard species involved in the Schlenk equilibrium, LiCl prefers to coordinate MgCl₂ through μ₂-Cl bridges. Using a 1:1 Li:Mg ratio, the plastic tetranuclear LiCl cluster decomposes to a highly solvated mixed LiCl·MgCl₂ aggregate with prevalent Li-(μ₂-Cl)₂-Mg rings and linear LiCl entities. The MgCl₂-a

SUBMITTER: de Giovanetti M 

PROVIDER: S-EPMC10401704 | biostudies-literature | 2023 Aug

REPOSITORIES: biostudies-literature