Structural and Spectroscopic Properties ...
Type de document :
Article dans une revue scientifique
DOI :
URL permanente :
Titre :
Structural and Spectroscopic Properties of Methanediol in Aqueous Solutions from Quantum Chemistry Calculations and Ab Initio Molecular Dynamics Simulations
Auteur(s) :
Delcroix, Pauline [Auteur]
Physicochimie des Processus de Combustion et de l’Atmosphère - UMR 8522 [PC2A]
Pagliai, Marco [Auteur]
Università degli Studi di Firenze = University of Florence = Université de Florence [UniFI]
Cardini, Gianni [Auteur]
Università degli Studi di Firenze = University of Florence = Université de Florence [UniFI]
Bégué, Didier [Auteur]
Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux [IPREM]
Hanoune, Benjamin [Auteur]
Physicochimie des Processus de Combustion et de l’Atmosphère - UMR 8522 [PC2A]
Physicochimie des Processus de Combustion et de l’Atmosphère - UMR 8522 [PC2A]
Pagliai, Marco [Auteur]
Università degli Studi di Firenze = University of Florence = Université de Florence [UniFI]
Cardini, Gianni [Auteur]
Università degli Studi di Firenze = University of Florence = Université de Florence [UniFI]
Bégué, Didier [Auteur]
Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux [IPREM]
Hanoune, Benjamin [Auteur]
Physicochimie des Processus de Combustion et de l’Atmosphère - UMR 8522 [PC2A]
Titre de la revue :
The Journal of Physical Chemistry A
Nom court de la revue :
J. Phys. Chem. A
Numéro :
119
Pagination :
290-298
Date de publication :
2015
Discipline(s) HAL :
Chimie/Chimie théorique et/ou physique
Physique [physics]/Physique [physics]/Chimie-Physique [physics.chem-ph]
Physique [physics]/Physique [physics]/Chimie-Physique [physics.chem-ph]
Résumé en anglais : [en]
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 ...
Lire la suite >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.Lire moins >
Lire la suite >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.Lire moins >
Langue :
Anglais
Audience :
Internationale
Vulgarisation :
Non
Établissement(s) :
Université de Lille
CNRS
CNRS
Équipe(s) de recherche :
PhysicoChimie de l'Atmosphère (PCA)
Date de dépôt :
2018-11-27T14:25:32Z
2020-10-05T14:18:08Z
2020-10-05T14:18:08Z