Développement d'une méthode théorique pour l'étude de la réactivité chimique des systèmes moléculaires complexes en solution

Abstract : The main goal of this work has been to develop tools allowing to take into account simultaneously the influences of the solvent and of the molecular environment surrounding the chemical centre. The coupling of the hybrid LSCF/MM method with the SCRF model of solvent is studied. This three-layers approach is used to study the reaction between cyclopentadiene an (-)-menthyle acrylate in order to determine the common effects of both the solvent and the chemical environment. The introduction of explicit molecules of water in the vicinity of the reactive centre is also investigated in order to model the specific solut/solvent interactions such as hydrogen bonds. A set of specific parameters for water is determined to describe the interaction between quantum solutes and classical water. This approach is used to study the solvent effects in the Claisen reaction. An approach to perform a block calculation of te hessian matrix within the LSCF/MM scheme is also presented.
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Yohann Moreau. Développement d'une méthode théorique pour l'étude de la réactivité chimique des systèmes moléculaires complexes en solution. Autre. Université Henri Poincaré - Nancy 1, 2005. Français. ⟨NNT : 2005NAN10117⟩. ⟨tel-01754331⟩

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