title: 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.
authors.affiliation: Laboratoire de Physicochimie des Processus de Combustion et de l'Atmosphère, UMR 8522 CNRS, Université Lille 1 , F-59655 Villeneuve d'Ascq, France.
authors.forename: Pauline
authors.initials: P
authors.lastname: Delcroix
authors.forename: Marco
authors.initials: M
authors.lastname: Pagliai
authors.forename: Gianni
authors.initials: G
authors.lastname: Cardini
authors.forename: Didier
authors.initials: D
authors.lastname: Bégué
authors.forename: Benjamin
authors.initials: B
authors.lastname: Hanoune