NMR 1H-Shielding Constants of Hydrogen-Bond Donor Reflect Manifestation of the Pauli Principle

M. Natalia C. Zarycz*, Célia Fonseca Guerra

*Corresponding author for this work

Research output: Contribution to JournalArticleAcademicpeer-review

Abstract

NMR spectroscopy is one of the most useful methods for detection and characterization 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 a decrease in 1H-shielding constants relates to a shortening of H-bond donor-acceptor distance. Here we investigated computationally the trend of 1H-shielding constants for hydrogen-bonded protons in a series of guanine C8-substituted GC pair model compounds as a function of the molecular structure. Furthermore, the electron density distribution around the hydrogen atom was analyzed with the Voronoi deformation density (VDD) method. Our findings demonstrate that 1H-shielding values of the hydrogen bond are determined by the depletion of charge around the hydrogen atom, which stems from the fact that electrons obey the Pauli exclusion principle.

Original languageEnglish
Pages (from-to)3720-3724
Number of pages5
JournalJournal of Physical Chemistry Letters
Volume9
Issue number13
DOIs
Publication statusPublished - 5 Jul 2018

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