Etude théorique de la structure et la réactivité d'agrégats mixtes d'organolithiens

Abstract : In this work, we report computational investigation intended to get a deeper insight on the structure and reactivity of organolithium compounds and the role of solvent on aggregation. Briefly, we have investigated : (1) The structure and the dynamics of simple aggregates in ethereal solvents. (2) The structure of n-BuLi, LiPM and mixed n-BuLi/LiPM aggregates in gas phase, hexane and THF. (3) The reaction mechanisms of n-BuLi/LiPM aggregates with pyridine making a comparison between the reaction rates for a-, ortho-metallation and nucleophilic addition. Several solvent models have been used. Molecular Dynamics simulations have been carried out using a previously developed QM/MM approach. Quantum mechanical calculations have been carried out at density functional theory and ab initio levels.
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Hassan Khartabil. Etude théorique de la structure et la réactivité d'agrégats mixtes d'organolithiens. Autre. Université Henri Poincaré - Nancy 1, 2008. Français. ⟨NNT : 2008NAN10102⟩. ⟨tel-01748525⟩

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