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Predictive models for kinetic and thermodynamic parameters of reactions

Abstract : This work is devoted to QSPR modeling of kinetic and thermodynamic properties of chemical reactions using the Condensed Graph of Reaction (CGR) approach. CGR allows encoding structures of reactants and products into one sole molecular graph for which molecular descriptors can be generated. A comprehensive database containing some 11000 manually collected reactions has been developed then used in the modeling. Predictive models were built for rate constants of Diels-Alder, SN2 and E2 reaction as well as for equilibrium constants of tautomeric transformations. They are available for the users via WEB portal. A part of the thesis concerned quantum mechanics studies of reactions between sydnones and strained alkynes for which the size of the dataset was not sufficient to produce statistically meaningful models.
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https://tel.archives-ouvertes.fr/tel-01943764
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Submitted on : Tuesday, December 4, 2018 - 10:34:19 AM
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Timur Gimadiev. Predictive models for kinetic and thermodynamic parameters of reactions. Cheminformatics. Université de Strasbourg; Kazanskij gosudarstvennyj universitet im. V. I. Ulʹânova (Kazanʹ), 2018. English. ⟨NNT : 2018STRAF007⟩. ⟨tel-01943764⟩

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