Identification of Di(oxymethylene)glycol ...
Type de document :
Article dans une revue scientifique
DOI :
URL permanente :
Titre :
Identification of Di(oxymethylene)glycol in the Raman Spectrum of Formaldehyde Aqueous Solutions by ab Initio Molecular Dynamics Simulations and Quantum Chemistry Calculations
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]
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]
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 :
9785-9793
Date de publication :
2015-09
Mot(s)-clé(s) en anglais :
Solvents
Quantum mechanics
Solution chemistry
Aldehydes
Molecules
Quantum mechanics
Solution chemistry
Aldehydes
Molecules
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]
Di(oxymethylene)glycol forms in formaldehyde aqueous solutions by polymerization of methanediol. The structure and hydrogen bond interactions of di(oxymethylene)glycol with water were characterized by performing Car–Parrinello ...
Lire la suite >Di(oxymethylene)glycol forms in formaldehyde aqueous solutions by polymerization of methanediol. The structure and hydrogen bond interactions of di(oxymethylene)glycol with water were characterized by performing Car–Parrinello molecular dynamics simulations. The anharmonic vibrational frequencies of di(oxymethylene)glycol in solution were determined with ab initio calculations considering explicitly the hydrogen-bonded water molecules, while other interactions with solvent were described within a polarizable continuum model approach. The calculations allow for a detailed interpretation of the experimental Raman spectrum of formaldehyde aqueous solutions, leading to the assignment of the band at 920 cm–1 to the symmetric CO stretching mode of di(oxymethylene)glycol.Lire moins >
Lire la suite >Di(oxymethylene)glycol forms in formaldehyde aqueous solutions by polymerization of methanediol. The structure and hydrogen bond interactions of di(oxymethylene)glycol with water were characterized by performing Car–Parrinello molecular dynamics simulations. The anharmonic vibrational frequencies of di(oxymethylene)glycol in solution were determined with ab initio calculations considering explicitly the hydrogen-bonded water molecules, while other interactions with solvent were described within a polarizable continuum model approach. The calculations allow for a detailed interpretation of the experimental Raman spectrum of formaldehyde aqueous solutions, leading to the assignment of the band at 920 cm–1 to the symmetric CO stretching mode of di(oxymethylene)glycol.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
2020-10-05T11:53:41Z
2020-10-05T11:53:41Z