Intermolecular associations in an equimolar formamide-water solution based on neutron scattering and DFT calculations.
J Chem Phys
; 145(13): 134502, 2016 Oct 07.
Article
en En
| MEDLINE
| ID: mdl-27782429
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.
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Bases de datos:
MEDLINE
Asunto principal:
Teoría Cuántica
/
Agua
/
Formamidas
Tipo de estudio:
Prognostic_studies
/
Risk_factors_studies
Idioma:
En
Revista:
J Chem Phys
Año:
2016
Tipo del documento:
Article
País de afiliación:
Túnez