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Etude Théorique de Quelques Aspects de la Réactivité des Bases de l'ADN - Définition de nouveaux outils théoriques d'étude de la réactivité chimique

Abstract : In this work, three kinds of nucleobase damages were studied from a theoretical point of view with quantum chemistry methods based on the density-functional theory: the spontaneous deamination of cytosine and its derivatives, the formation of tandem lesion induced by hydroxyle radicals in anaerobic medium and the formation of pyrimidic dimers under exposition to an UV radiation. The complementary use of quantitative static methods allowing the exploration of the potential energy surface of a chemical reaction, and of “conceptual DFT” principles, leads to information concerning the mechanisms involved and to the rationalisation of the differences in the nucleobases reactivity towards the formation of a same kind of damage.
At the same time, a reflexion was undertaken on the asynchronous concerted mechanism concept, in terms of physical meaning of the transition state, respect of the Maximum Hardness Principle, and determination of the number of primitive processes involved. Finally, a new local reactivity index was developed, relevant to understand the reactivity of a molecular system in an excited state.
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https://tel.archives-ouvertes.fr/tel-00417327
Contributor : Vanessa Labet <>
Submitted on : Tuesday, September 15, 2009 - 4:10:16 PM
Last modification on : Wednesday, November 4, 2020 - 1:54:13 PM
Long-term archiving on: : Tuesday, June 15, 2010 - 11:42:59 PM

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Vanessa Labet. Etude Théorique de Quelques Aspects de la Réactivité des Bases de l'ADN - Définition de nouveaux outils théoriques d'étude de la réactivité chimique. Chimie. Université Joseph-Fourier - Grenoble I, 2009. Français. ⟨tel-00417327⟩

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