title: Intermolecular associations in an equimolar formamide-water solution based on neutron scattering and DFT calculations.
abstract: In the present work, we have investigated the intermolecular associations of formamide with water in an equimolar formamide-water solution (FA-Water) by means of neutron scattering in combination with density functional theory calculations. The neutron scattering data were analyzed to deduce the structure factor SM(q) and the intermolecular pair correlation function gL(r). By considering different hydrogen bonded FA-Water associations, it has been shown that some of them describe well the local order in the solution. Natural bond orbital and atoms in molecules analyses have been performed to give more insight into the properties of hydrogen bonds involved in the more probable models.
authors: Laboratoire Physico-Chimie des Matériaux, Département de physique, Faculté des sciences de Monastir, 5000 Monastir, Tunisia.
authors: Hafedh
authors: H
authors: Abdelmoulahi
authors: Laboratoire Physique Quantique, Département de Physique, Faculté des sciences de Monastir, 5000 Monastir, Tunisia.
authors: Houcine
authors: H
authors: Ghalla
authors: Laboratoire Physico-Chimie des Matériaux, Département de physique, Faculté des sciences de Monastir, 5000 Monastir, Tunisia.
authors: Salah
authors: S
authors: Nasr
authors: LLB, CEA, CNRS, Université Paris-Saclay, CEA Saclay, 91191 Gif-sur-Yvette, France.
authors: Jacques
authors: J
authors: Darpentigny
authors: LLB, CEA, CNRS, Université Paris-Saclay, CEA Saclay, 91191 Gif-sur-Yvette, France.
authors: Marie-Claire
authors: MC
authors: Bellissent-Funel
mesh_terms: D005559:Formamides / Q000737:chemistry*; D006860:Hydrogen Bonding; D009502:Neutrons; D011789:Quantum Theory; D014867:Water / Q000737:chemistry*
chemical_list: D005559:Formamides; D014867:Water