Intermolecular associations in an equimolar formamide-water solution based on neutron scattering and DFT calculations

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 str...

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Bibliographic Details
Published in:The Journal of chemical physics 2016-10, Vol.145 (13), p.134502-134502
Main Authors: Abdelmoulahi, Hafedh, Ghalla, Houcine, Nasr, Salah, Darpentigny, Jacques, Bellissent-Funel, Marie-Claire
Format: Article
Language:English
Subjects:
Chemical bonds
Density functional theory
Formamides - chemistry
Hydrogen Bonding
Hydrogen bonds
Neutron scattering
Neutrons
Physics
Quantum Theory
Structure factor
Water - chemistry
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Summary: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.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.4963915