Please use this identifier to cite or link to this item: https://repositorio.uca.edu.ar/handle/123456789/9025
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dc.contributor.authorZanardi, María Martaes
dc.contributor.authorSortino, Maximiliano A.es
dc.contributor.authorSarotti, Ariel M.es
dc.date.accessioned2019-11-13T13:10:54Z-
dc.date.available2019-11-13T13:10:54Z-
dc.date.issued2019-
dc.identifier.citationZanardi, M. M., Sortino, M. A., Sarotti, A. M. On the effect of intramolecular H-bonding in the configurational assessment of polyhydroxylated compounds with computational methods : The hyacinthacines case [en línea]. Carbohydrate Research. 2019, 474. doy: https://doi.org/10.1016/j.carres.2019.01.011. Disponible en: https://repositorio.uca.edu.ar/handle/123456789/9025es
dc.identifier.issn0008-6215-
dc.identifier.urihttps://repositorio.uca.edu.ar/handle/123456789/9025-
dc.description.abstractAbstract: Hyacinthacines are important members of the pyrrolizidine family, with several compounds having ambiguous, revised or unverified structures. Herein we thoroughly explored the performance DP4 and DP4+ for the in silico stereoassignment of hyacinthacines A1, A2 and five synthetic isomers. The results suggested that the quality of the predictions strongly depended on the conformational landscape provided by DFT energies, with five compounds correctly assigned. In the two cases incorrectly classified we found that the source of the problem was conformational in nature, with spurious conformations being considerably over-stabilized by intramolecular H-bondings. We showed that neglecting such shapes resulted in a noteworthy improvement, with all compounds correctly assigned in high confidence (>99.9%).es
dc.formatapplication/pdfes
dc.language.isoenges
dc.publisherElsevieres
dc.rightsAcceso abierto. 2 años de embargo*
dc.rights.urihttp://creativecommons.org/licenses/by-nc-sa/4.0/*
dc.sourceCarbohydrate Research. Vol. 474, 2019es
dc.subjectISOMEROSes
dc.subjectMETODO COMPUTACIONALes
dc.subjectQUIMICAes
dc.titleOn the effect of intramolecular H-bonding in the configurational assessment of polyhydroxylated compounds with computational methods : The hyacinthacines casees
dc.typeArtículoes
dc.identifier.doihttps://doi.org/10.1016/j.carres.2019.01.011-
uca.disciplinaQUIMICAes
uca.issnrd1es
uca.affiliationFil: Zanardi, María Marta. Pontificia Universidad Católica Argentina. Facultad de Química e Ingeniería del Rosario; Argentinaes
uca.affiliationFil: Zanardi, María Marta. Universidad Nacional de Rosario. Facultad de Ciencias Bioquímicas y Farmacéuticas. Área Farmacognosia; Argentinaes
uca.affiliationFil: Sortino, Maximiliano A. Universidad Nacional de Rosario. Facultad de Ciencias Bioquímicas y Farmacéuticas. Área Farmacognosia; Argentinaes
uca.affiliationFil: Sarotti, Ariel M. Universidad Nacional de Rosario. Facultad de Ciencias Bioquímicas y Farmacéuticas. Instituto de Química de Rosario; Argentinaes
uca.affiliationFil: Sarotti, Ariel M. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentinaes
uca.versionacceptedVersiones
item.languageiso639-1en-
item.grantfulltextembargo_20210531-
item.fulltextWith Fulltext-
crisitem.author.deptFacultad de Química e Ingeniería del Rosario-
crisitem.author.deptDepartamento de Investigación Institucional-
crisitem.author.parentorgPontificia Universidad Católica Argentina-
crisitem.author.parentorgFacultad de Química e Ingeniería del Rosario-
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