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dc.contributor.author
Zanardi, Maria Marta  
dc.contributor.author
Marcarino, Maribel Oriana  
dc.contributor.author
Sarotti, Ariel Marcelo  
dc.date.available
2022-10-31T17:52:37Z  
dc.date.issued
2019-12  
dc.identifier.citation
Zanardi, Maria Marta; Marcarino, Maribel Oriana; Sarotti, Ariel Marcelo; Redefining the Impact of Boltzmann Analysis in the Stereochemical Assignment of Polar and Flexible Molecules by NMR Calculations; American Chemical Society; Organic Letters; 22; 1; 12-2019; 52-56  
dc.identifier.issn
1523-7060  
dc.identifier.uri
http://hdl.handle.net/11336/175660  
dc.description.abstract
The in silico assignment of polyhydroxylated compounds represents a major challenge given the thus far unsolved problem of inappropriate description of the conformational amplitudes. Herein, we report a conceptually novel stochastic approach based on the creation and evaluation of random artificial ensembles, which could provide a new paradigm for computing NMR properties of flexible molecules. The strategy was successfully tested under the DP4/DP4+ platforms using a large set of compounds belonging to the hyacinthacine family.  
dc.format
application/pdf  
dc.language.iso
eng  
dc.publisher
American Chemical Society  
dc.rights
info:eu-repo/semantics/restrictedAccess  
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/  
dc.subject
DP4+  
dc.subject
BOLTZMANN  
dc.subject
POLYHYDROXYLATED COMPOUND  
dc.subject
H-BONDING  
dc.subject.classification
Química Orgánica  
dc.subject.classification
Ciencias Químicas  
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS  
dc.title
Redefining the Impact of Boltzmann Analysis in the Stereochemical Assignment of Polar and Flexible Molecules by NMR Calculations  
dc.type
info:eu-repo/semantics/article  
dc.type
info:ar-repo/semantics/artículo  
dc.type
info:eu-repo/semantics/publishedVersion  
dc.date.updated
2022-10-27T10:21:11Z  
dc.journal.volume
22  
dc.journal.number
1  
dc.journal.pagination
52-56  
dc.journal.pais
Estados Unidos  
dc.description.fil
Fil: Zanardi, Maria Marta. Pontificia Universidad Católica Argentina "Santa María de los Buenos Aires"; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina  
dc.description.fil
Fil: Marcarino, Maribel Oriana. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Química Rosario. Universidad Nacional de Rosario. Facultad de Ciencias Bioquímicas y Farmacéuticas. Instituto de Química Rosario; Argentina  
dc.description.fil
Fil: Sarotti, Ariel Marcelo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Química Rosario. Universidad Nacional de Rosario. Facultad de Ciencias Bioquímicas y Farmacéuticas. Instituto de Química Rosario; Argentina  
dc.journal.title
Organic Letters  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/abs/10.1021/acs.orglett.9b03866  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1021/acs.orglett.9b03866  

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