Identification of Di(oxymethylene)glycol ...
Document type :
Article dans une revue scientifique
DOI :
Permalink :
Title :
Identification of Di(oxymethylene)glycol in the Raman Spectrum of Formaldehyde Aqueous Solutions by ab Initio Molecular Dynamics Simulations and Quantum Chemistry Calculations
Author(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]
Journal title :
The Journal of Physical Chemistry A
Abbreviated title :
J. Phys. Chem. A
Volume number :
119
Pages :
9785-9793
Publication date :
2015-09
English keyword(s) :
Solvents
Quantum mechanics
Solution chemistry
Aldehydes
Molecules
Quantum mechanics
Solution chemistry
Aldehydes
Molecules
HAL domain(s) :
Chimie/Chimie théorique et/ou physique
Physique [physics]/Physique [physics]/Chimie-Physique [physics.chem-ph]
Physique [physics]/Physique [physics]/Chimie-Physique [physics.chem-ph]
English abstract : [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 ...
Show more >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.Show less >
Show more >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.Show less >
Language :
Anglais
Audience :
Internationale
Popular science :
Non
Administrative institution(s) :
Université de Lille
CNRS
CNRS
Research team(s) :
PhysicoChimie de l'Atmosphère (PCA)
Submission date :
2018-11-27T14:25:32Z
2020-10-05T11:53:41Z
2020-10-05T11:53:41Z