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Title: Characterization of Amide-Alkanediol Intermolecular Interactions
Authors: Alcalde, Rafael
García, Gregorio
Trenzado, José Luis 
Atilhan, Mert
Aparicio, Santiago
UNESCO Clasification: 2210 Química física
Keywords: Molecular-Dynamics
Liquid, et al
Issue Date: 2015
Publisher: 1520-6106
Journal: Journal of Physical Chemistry B 
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.
ISSN: 1520-6106
DOI: 10.1021/acs.jpcb.5b00936
Source: Journal of Physical Chemistry B [ISSN 1520-6106], v. 119, p. 4725-4738
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