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dc.contributor.author
Lobayan, Rosana Maria
dc.contributor.author
Jubert, Alicia Haydee
dc.contributor.author
Vitale, Martín G.
dc.contributor.author
Pomilio, Alicia Beatriz
dc.date.available
2020-04-14T15:43:41Z
dc.date.issued
2008-12
dc.identifier.citation
Lobayan, Rosana Maria; Jubert, Alicia Haydee; Vitale, Martín G.; Pomilio, Alicia Beatriz; Conformational and electronic (AIM/NBO) study of unsubstituted A-type dimeric proanthocyanidin; Springer; Journal of Molecular Modeling; 15; 5; 12-2008; 537-550
dc.identifier.issn
1610-2940
dc.identifier.uri
http://hdl.handle.net/11336/102465
dc.description.abstract
The conformational space of the unsubstituted Atype dimeric proanthocyanidin was scanned using molecular dynamics at a semiempirical level, and complemented with functional density calculations. The lowest energy conformers were obtained. Electronic distributions were analysed at a higher calculation level, thus improving the basis set. A topological study based on Bader’s theory (AIM: atoms in molecules) and natural bond orbital (NBO) framework was performed. Furthermore, molecular electrostatic potential maps (MEPs) were obtained and analysed. NMR chemical shifts were calculated at ab initio level and further compared with previous experimental values; coupling constants were also calculated. The stereochemistry of the molecule is thoroughly discussed, revealing the key role that hyperconjugative interactions play in defining experimental trends. These results show the versatility of geminal spin–spin coupling 2 J(C-1′,O) as a probe for stereochemical studies of proanthocyanidins.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Springer
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
PROANTHOCYANIDINS
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CONFORMATIONAL STUDY
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ELECTRONIC STUDY
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AIM/NBO
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Físico-Química, Ciencia de los Polímeros, Electroquímica
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Ciencias Químicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
Conformational and electronic (AIM/NBO) study of unsubstituted A-type dimeric proanthocyanidin
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2020-04-14T13:37:25Z
dc.journal.volume
15
dc.journal.number
5
dc.journal.pagination
537-550
dc.journal.pais
Alemania
dc.journal.ciudad
Berlin
dc.description.fil
Fil: Lobayan, Rosana Maria. Universidad de la Cuenca del Plata; 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.description.fil
Fil: Vitale, Martín G.. 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: Pomilio, Alicia Beatriz. Universidad de Buenos Aires. Facultad de Farmacia y Bioquímica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Houssay. Programa de Radicales Libres; Argentina
dc.journal.title
Journal of Molecular Modeling
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://link.springer.com/article/10.1007/s00894-008-0389-6
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1007/s00894-008-0389-6
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