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Article Dans Une Revue Journal of Molecular Graphics and Modelling Année : 2019

Ligand effects on coordination properties of organolithium compounds: insights from computational experiments on a "weakened" Li+

Résumé

A simple numerical experiment is presented which allows tuning the lithium electrophilicity, a parameter strongly affected by the solvent and additives coordination. A series of coordination of Li+ to carbanions or polydentate nucleophiles is examined showing the potential and the limits of this approach. The results suggest that such a simple trick can be remarkably helpful to model and decipher the effects of solvation on the structure and properties of lithiated organometallic species.

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Chimie
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Dates et versions

hal-03439676 , version 1 (22-11-2021)

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Hélène Gérard, Patrick Chaquin, Jacques Maddaluno. Ligand effects on coordination properties of organolithium compounds: insights from computational experiments on a "weakened" Li+. Journal of Molecular Graphics and Modelling, 2019, 26 (3), pp.59. ⟨10.1007/s00894-020-4302-2⟩. ⟨hal-03439676⟩
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