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Morphological plasticity of LiCl clusters interacting with Grignard reagent in tetrahydrofuran

By Marinella Giovanetti and others at
LogoUniversity of Oslo
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 pseudo tetrahedral frame is promoted by solvent-assisted Li-Cl bond... Show more
June 19, 2023
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