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Structural and Spectroscopic Properties of Methanediol in Aqueous Solutions from Quantum Chemistry Calculations and Ab Initio Molecular Dynamics Simulations

Abstract : The structural, electronic, and spectroscopic properties of methanediol in aqueous solutions have been studied by a combined approach based on Car–Parrinello molecular dynamics simulations and ab initio calculations. The hydrogen bond interactions between the solute and water have been characterized, showing the important role of the solvent in the stabilization of the methanediol conformers in solution. First insights on the experimental vibrational spectra have been obtained by the analysis of the simulation results, with particular regard to the most prominent band at 1050 cm–1 that has been attributed to both the symmetric and antisymmetric CO stretching modes. The assignment has been completed adopting both electric and mechanical anharmonic calculations considering the interactions with the solvent using a polarizable continuum model.
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https://hal.univ-lille.fr/hal-02958159
Contributeur : Lilloa Université de Lille <>
Soumis le : lundi 5 octobre 2020 - 16:18:15
Dernière modification le : mardi 20 octobre 2020 - 14:36:16

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Pauline Delcroix, Marco Pagliai, Gianni Cardini, Didier Bégué, Benjamin Hanoune. Structural and Spectroscopic Properties of Methanediol in Aqueous Solutions from Quantum Chemistry Calculations and Ab Initio Molecular Dynamics Simulations. The Journal of Physical Chemistry A, 2015, The Journal of Physical Chemistry A, 119 (2), pp.290-298. ⟨10.1021/jp510759r⟩. ⟨hal-02958159⟩

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