Mostrar el registro sencillo del ítem
dc.contributor.author
Zarycz, Maria Natalia Cristina
dc.contributor.author
Fonseca Guerra, Célia
dc.date.available
2019-11-29T14:37:46Z
dc.date.issued
2018-06
dc.identifier.citation
Zarycz, Maria Natalia Cristina; Fonseca Guerra, Célia; NMR 1 H-Shielding Constants of Hydrogen-Bond Donor Reflect Manifestation of the Pauli Principle; American Chemical Society; The Journal of Physical Chemistry Letters; 9; 6-2018; 3720-3724
dc.identifier.uri
http://hdl.handle.net/11336/90889
dc.description.abstract
NMRspectroscopy is one of the most useful methods for detection andcharacterization of hydrogen bond (H-bond) interactions in biological systems.For H-bonds X-H⋯Y, where X and Y are O or N, it is generally believed that adecrease of 1H-shielding constants relates to a shortening of H-bondsdonor-acceptor distance. Here, we investigated computationally the trend of1H-shielding constants for hydrogen-bonded protons in a series of GuanineC8-substituted GC pair model compounds as a function of the molecularstructure. Furthermore, the electron density distribution around the hydrogenatom was analyzed with the Voronoi deformation density (VDD) method. Ourfindings demonstrate that 1H-shielding values of the hydrogen bond aredetermined by the depletion of charge around the hydrogen atom which stems fromthe fact that electrons obey the Pauli exclusion principle.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
American Chemical Society
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
NMR
dc.subject
Hydrogen Bond
dc.subject
DFT
dc.subject
Deformation Density
dc.subject.classification
Física Atómica, Molecular y Química
dc.subject.classification
Ciencias Físicas
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
dc.title
NMR 1 H-Shielding Constants of Hydrogen-Bond Donor Reflect Manifestation of the Pauli Principle
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2019-09-30T18:31:47Z
dc.identifier.eissn
1948-7185
dc.journal.volume
9
dc.journal.pagination
3720-3724
dc.journal.pais
Estados Unidos
dc.description.fil
Fil: Zarycz, Maria Natalia Cristina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
dc.description.fil
Fil: Fonseca Guerra, Célia. Vrije Unviversiteit; Países Bajos. Leiden University; Países Bajos
dc.journal.title
The Journal of Physical Chemistry Letters
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/10.1021/acs.jpclett.8b01502
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1021/acs.jpclett.8b01502
Archivos asociados