1. Repositorio Institucional UCA
  2. Facultad de Química e Ingeniería del Rosario
  3. Artículos
Please use this identifier to cite or link to this item: https://repositorio.uca.edu.ar/handle/123456789/14710
DC FieldValueLanguage
dc.contributor.authorZanardi, María Martaes
dc.contributor.authorMarcarino, Maribel O.es
dc.contributor.authorSarotti, Ariel M.es
dc.date.accessioned2022-08-19T19:21:38Z-
dc.date.accessioned2022-08-19T19:21:45Z-
dc.date.available2022-08-19T19:21:38Z-
dc.date.available2022-08-19T19:21:45Z-
dc.date.issued2019-
dc.identifier.citationZanardi, M.M., Marcarino, M.O., Sarotti, A. M. Redefining the Impact of Boltzmann Analysis in the Stereochemical Assignment of Polar and Flexible Molecules by NMR Calculations [en línea]. En: Organic Letters. 2019, 22 (1). Disponible en: https://repositorio.uca.edu.ar/handle/123456789/14710es
dc.identifier.urihttps://repositorio.uca.edu.ar/handle/123456789/14710-
dc.description.abstractAbstract: 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.es
dc.formatapplication/pdfes
dc.language.isoenges
dc.publisherAmerican Chemical Societyes
dc.rightsinfo:eu-repo/semantics/closedAccess*
dc.rights.urihttp://creativecommons.org/licenses/by-nc-sa/4.0/*
dc.sourceOrganic Letters. 2019, 22 (1)es
dc.subjectMOLECULASes
dc.subjectRESONANCIA MAGNETICA NUCLEARes
dc.titleRedefining the Impact of Boltzmann Analysis in the stereochemical assignment of polar and flexible molecules by NMR calculationses
dc.typeArtículoes
dc.identifier.doi10.1021/acs.orglett.9b03866-
uca.disciplinaQUIMICAes
uca.issnrd1es
uca.affiliationFil: Zanardi, María M. Pontificia Universidad Católica Argentina. Facultad de Química e Ingeniería del Rosario; Argentinaes
uca.affiliationFil: Marcarino, Maribel O. Consejo Nacional de Investigaciones Científicas y Técnicas. Instituto de Química Rosario; Argentinaes
uca.affiliationFil: Marcarino, Maribel O. Universidad Nacional de Rosario. Facultad de Ciencias Bioquímicas y Farmacéuticas; Argentinaes
uca.affiliationFil: Sarotti, Ariel M. Universidad ́ Nacional de Rosario. Facultad de Ciencias Bioquímicas y Farmacéuticas; Argentinaes
uca.affiliationFil: Sarotti, Ariel M. Consejo Nacional de Investigaciones Científicas y Técnicas. Instituto de Química Rosario; Argentinaes
uca.versionacceptedVersiones
item.fulltextWith Fulltext-
item.grantfulltextreserved-
item.languageiso639-1en-
crisitem.author.deptFacultad de Química e Ingeniería del Rosario-
crisitem.author.deptInstituto de Investigaciones en Ingeniería Ambiental, Química y Biotecnología Aplicada (INGEBIO)-
crisitem.author.orcid0000-0002-7145-5358-
crisitem.author.parentorgPontificia Universidad Católica Argentina-
crisitem.author.parentorgFacultad de Química e Ingeniería del Rosario-
Appears in Collections:Artículos
Artículos
Files in This Item:
File Description SizeFormat Existent users please Login
redefining-impac-boltzmann.pdf1,86 MBAdobe PDF    Request a copy
Show simple item record

Page view(s)

105
checked on Apr 27, 2024

Download(s)

32
checked on Apr 27, 2024

Google ScholarTM

Check


Altmetric

Altmetric


This item is licensed under a Creative Commons License Creative Commons