Artículo
NMR 1 H-Shielding Constants of Hydrogen-Bond Donor Reflect Manifestation of the Pauli Principle
Fecha de publicación:
06/2018
Editorial:
American Chemical Society
Revista:
The Journal of Physical Chemistry Letters
e-ISSN:
1948-7185
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
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.
Palabras clave:
NMR
,
Hydrogen Bond
,
DFT
,
Deformation Density
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Articulos(INFIQC)
Articulos de INST.DE INVESTIGACIONES EN FISICO- QUIMICA DE CORDOBA
Articulos de INST.DE INVESTIGACIONES EN FISICO- QUIMICA DE CORDOBA
Citación
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
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