title: Characterization of amide-alkanediol intermolecular interactions.
abstract: The properties of formamide + 1,2-alkanediol binary liquid systems were studied both at the macro- and microscopic levels using a combined experimental and computational methodology. Physicochemical properties, infrared spectroscopy, and solvatochromic studies together with classic molecular dynamics and quantum chemistry calculations allowed the main characteristics of these binary fluids to be inferred with regard to the variations of hydrogen bonding with formamide and 1,2-alkanediol molecular structures, mixture composition, and temperature. The complexity of these liquid systems arising from the presence of three different functional groups, which may act as hydrogen bond donors and acceptors, is analyzed, allowing a detailed picture to be inferred of the studied systems which is of relevance both for basic liquid state theory and for industrial purposes.
authors.affiliation: †Department of Chemistry, University of Burgos, 09001 Burgos, Spain.
authors.forename: Rafael
authors.initials: R
authors.lastname: Alcalde
authors.affiliation: †Department of Chemistry, University of Burgos, 09001 Burgos, Spain.
authors.forename: Gregorio
authors.initials: G
authors.lastname: García
authors.affiliation: ‡Departamento de Física, Universidad de Las Palmas de Gran Canaria, 35017 Las Palmas G.C., Spain.
authors.forename: José Luis
authors.initials: JL
authors.lastname: Trenzado
authors.affiliation: §Department of Chemical Engineering, Qatar University, P.O. Box 2713, Doha, Qatar.
authors.forename: Mert
authors.initials: M
authors.lastname: Atilhan
authors.affiliation: †Department of Chemistry, University of Burgos, 09001 Burgos, Spain.
authors.forename: Santiago
authors.initials: S
authors.lastname: Aparicio