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dc.contributor.author
Bedogni, Gabriel Alejandro
dc.contributor.author
Padro, Cristina
dc.contributor.author
Okulik, Nora Beatriz
dc.date.available
2017-11-16T20:43:09Z
dc.date.issued
2014-03
dc.identifier.citation
Bedogni, Gabriel Alejandro; Padro, Cristina; Okulik, Nora Beatriz; A combined experimental and computational study of the esterification reaction of glycerol with acetic acid; Springer Heidelberg; Journal of Molecular Modeling; 20; 3-2014; 1-13
dc.identifier.issn
1610-2940
dc.identifier.uri
http://hdl.handle.net/11336/28393
dc.description.abstract
This work describes theoretical and experimental studies on glycerol esterification to obtain acetins focusing on the obtained isomers. The reaction of glycerol with acetic acid was carried out on Amberlyst 36 wet. Density functional theory calculations on the level of M06-2X functional and 6-311+G(d,p) basis set are carried out and the most stable structures of the reactants and products are located by considering a large number of conformers. The thermodynamics is discussed in terms of the calculated reaction Gibbs free energy. The AIM theory was used to characterize reactants and products. The glycerol esterification with acetic acid is found to be thermodynamically favored, with exothermal property. These agree well with experiments and allow us to explain the relative selectivity of products.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Springer Heidelberg
dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Aim Analysis
dc.subject
Glycerol Esterification
dc.subject
Density Functional Theory
dc.subject
Catalysis
dc.subject.classification
Otras Ingeniería Química
dc.subject.classification
Ingeniería Química
dc.subject.classification
INGENIERÍAS Y TECNOLOGÍAS
dc.title
A combined experimental and computational study of the esterification reaction of glycerol with acetic acid
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2017-10-31T20:06:06Z
dc.identifier.eissn
0948-5023
dc.journal.volume
20
dc.journal.pagination
1-13
dc.journal.pais
Alemania
dc.journal.ciudad
Berlin
dc.description.fil
Fil: Bedogni, Gabriel Alejandro. Universidad Nacional del Chaco Austral; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
dc.description.fil
Fil: Padro, Cristina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Investigaciones en Catálisis y Petroquímica "Ing. José Miguel Parera". Universidad Nacional del Litoral. Instituto de Investigaciones en Catálisis y Petroquímica "Ing. José Miguel Parera"; Argentina
dc.description.fil
Fil: Okulik, Nora Beatriz. Universidad Nacional del Chaco Austral; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
dc.journal.title
Journal of Molecular Modeling
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1007/s00894-014-2167-y
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://link.springer.com/article/10.1007%2Fs00894-014-2167-y


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