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Étude vibrationnelle théorique et expérimentale de l'acide acétique et de ses dérivés deutériés : étude spectroscopique de la complexation du ligand acétate avec des cations métalliques en solution aqueuse

Abstract : Molecular interactions between acetic acid molecules and between acetate and metallic cations are studied in aqueous solution, by ATR-IR, Raman and ab initio DFT/B3LYP calculations. A detailled ab initio study of the vibrational normal modes of isolated the cis monomer and two dimers, one linear and one cyclic, of CH(D)3COOH(D) is presented. The calculated variation of the normal modes in relation to the molecular perturbation by hydrogen bonds are useful data for the assignment of the experimental spectra of CH(D)3COOD, in diluted D2O solutions up to pure liquid, below 1900 cm-1. The suggested species distribution involves hydrated monomers, linear dimers, cyclic dimers, polymers and probably non-hydrated monomers. The acetate coordination with cations is mainly based on CO2 and CC stretching modes. With Pb(II), acetate is bidentate; with Al(III), at least two coordinations exist, bridging and pseudobridging.
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http://docnum.univ-lorraine.fr/prive/SCD_T_2001_0216_GENIN.pdf
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https://hal.univ-lorraine.fr/tel-01746494
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Submitted on : Thursday, March 29, 2018 - 10:39:01 AM
Last modification on : Friday, February 26, 2021 - 2:42:02 PM

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  • HAL Id : tel-01746494, version 1

Citation

Francine Génin. Étude vibrationnelle théorique et expérimentale de l'acide acétique et de ses dérivés deutériés : étude spectroscopique de la complexation du ligand acétate avec des cations métalliques en solution aqueuse. Autre. Université Henri Poincaré - Nancy 1, 2001. Français. ⟨NNT : 2001NAN10216⟩. ⟨tel-01746494⟩

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