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Caractérisation topologique d'interactions non-covalentes inter- et intramoléculaires

Abstract : This work aims to theoretically investigate and characterize non-covalent interactions by means of Quantum Chemical Topology (QCT) methods, which are quantum chemistry interpretative tools. Several interactions were studied from the point of view of the electron density (DFT calculations), including intramolecular interactions between halogen atoms as well as inter- and intramolecular halogen bonds. The QTAIM topological analysis complemented by the Interacting Quantum Atoms (IQA) energy decomposition revealed the physical nature of those interactions, i. e. the part of electrostatics and the part of exchange (covalency). It has been shown that exchange plays a significant role in stabilizing such interactions and enables rationalizing the different topologies observed in terms of competition between primary and secondary exchange channels. Also, the formation and breaking of a hydrogen bond during proton transfer reactions has been analyzed by utilizing an atomic decomposition of global quantities (from Conceptual DFT), the new decompositionscheme being based on the QTAIM partition and the IQA energy decomposition. This approach allows following the contribution of every atom to the reactivity of the whole system along a reaction path, introducing a new way of characterizing energy barriers and transition.
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https://tel.archives-ouvertes.fr/tel-01731102
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  • HAL Id : tel-01731102, version 2

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Meziane Yahia-Ouahmed. Caractérisation topologique d'interactions non-covalentes inter- et intramoléculaires. Autre. Normandie Université, 2017. Français. ⟨NNT : 2017NORMR091⟩. ⟨tel-01731102v2⟩

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