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dc.contributor.author
Comelli, Nieves Carolina
dc.contributor.author
Fuentealba, Patricio
dc.contributor.author
Castro, Eduardo Alberto
dc.contributor.author
Jubert, Alicia Haydee
dc.date.available
2024-09-24T13:23:55Z
dc.date.issued
2009-07
dc.identifier.citation
Comelli, Nieves Carolina; Fuentealba, Patricio; Castro, Eduardo Alberto; Jubert, Alicia Haydee; Theoretical characterization of SOME amides and esters DERIVATIVES of valproic acid; Springer; Journal of Molecular Modeling; 16; 2; 7-2009; 343-359
dc.identifier.issn
1610-2940
dc.identifier.uri
http://hdl.handle.net/11336/244917
dc.description.abstract
The equilibrium structures, the planarity of the C(=O)X linkage and the nature of the chemical bond in the Y−C(=O)−XR1R2 [where: Y= −CH−(CH2−CH2−CH3)2, X=N,O and R1, R2= H; alkyl and aryl groups and lone pair electrons (lp)] molecular fragment of derivates of Valproic acid (Vpa) with antiepileptic activity were studied systematically by means of B3LYP calculations and topological analysis of the electron localization function (ELF). The covariance parameter cov[Ωi, Ωj] reveals a dominating delocalization effect between the lone pair V(O1), V(X) and the electron density of the H−C and H−X1 bonds resulting from the existence of not only non conventional intramolecular hydrogen bonding patterns as C−H...O/N but also a weak closed-shell stabilizing interaction type arising from a dihydrogen bonding as C−H...H−N, where H...H contacts at a significantly shorter distance than twice the hydrogen atom van der Waals radius. The analyzed data derived from ELF domains were found to be in agreement with the known features and properties of the hydrogen bonding interactions discussed in this work.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Springer
dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Theoretical studies
dc.subject
Amide derivatives
dc.subject
Ester derivatives
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Valproic acid
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Otras Ciencias Químicas
dc.subject.classification
Ciencias Químicas
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
dc.title
Theoretical characterization of SOME amides and esters DERIVATIVES of valproic 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
2024-09-23T13:49:36Z
dc.journal.volume
16
dc.journal.number
2
dc.journal.pagination
343-359
dc.journal.pais
Alemania
dc.journal.ciudad
Berlin
dc.description.fil
Fil: Comelli, Nieves Carolina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
dc.description.fil
Fil: Fuentealba, Patricio. Universidad de Chile; Chile
dc.description.fil
Fil: Castro, Eduardo Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
dc.description.fil
Fil: Jubert, Alicia Haydee. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina
dc.journal.title
Journal of Molecular Modeling
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://link.springer.com/article/10.1007/s00894-009-0554-6
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1007/s00894-009-0554-6
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