Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 9, Issue 13, Pages 3720-3724Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.8b01502
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- Consejo Nacional de Investigaciones Cientifcas y Tecnicas (CONICET)
- Netherlands Organization for Scientific Research (NWO/CW)
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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 center dot center dot center dot Y, where X and Y are O or N, it is generally believed that a decrease in H-1-shielding constants relates to a shortening of H-bond donor-acceptor distance. Here we investigated computationally the trend of H-1-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 H-1-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.
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