Identification of Di(oxymethylene)glycol in the Raman Spectrum of Formaldehyde Aqueous Solutions by ab Initio Molecular Dynamics Simulations and Quantum Chemistry Calculations.
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.
Laboratoire de Physicochimie des Processus de Combustion et de l'Atmosphère, UMR 8522 CNRS/Université Lille 1 , F-59655 Villeneuve d'Ascq, France.
Pauline
P
Delcroix
Dipartimento di Chimica "Ugo Schiff", Università degli Studi di Firenze , via della Lastruccia 3, 50019 Sesto Fiorentino (FI), Italy.
Marco
M
Pagliai
Dipartimento di Chimica "Ugo Schiff", Università degli Studi di Firenze , via della Lastruccia 3, 50019 Sesto Fiorentino (FI), Italy.
Gianni
G
Cardini
Institut des Sciences Analytiques et de Physico-chimie pour l'Environnement et les Matériaux (IPREM), UMR 5254 CNRS-Equipe de Chimie Physique, Université de Pau et des Pays de l'Adour , 2 Avenue du Président Angot, 64053 Pau Cedex 9, France.
Didier
D
Bégué
Laboratoire de Physicochimie des Processus de Combustion et de l'Atmosphère, UMR 8522 CNRS/Université Lille 1 , F-59655 Villeneuve d'Ascq, France.
Benjamin
B
Hanoune