Covalency of hydrogen bonds in liquid water can be probed by proton nuclear magnetic resonance experiments

Elgabarty H, Khaliullin RZ, Kühne TD (2015)

Publication Type: Journal article

Publication year: 2015

Journal

Nature Communications Nature Publishing Group: Nature Communications

Book Volume: 6

Article Number: 8318

DOI: 10.1038/ncomms9318

Abstract

The concept of covalency is widely used to describe the nature of intermolecular bonds, to explain their spectroscopic features and to rationalize their chemical behaviour. Unfortunately, the degree of covalency of an intermolecular bond cannot be directly measured in an experiment. Here we established a simple quantitative relationship between the calculated covalency of hydrogen bonds in liquid water and the anisotropy of the proton magnetic shielding tensor that can be measured experimentally. This relationship enabled us to quantify the degree of covalency of hydrogen bonds in liquid water using the experimentally measured anisotropy. We estimated that the amount of electron density transferred between molecules is on the order of 10 m while the stabilization energy due to this charge transfer is -1/415 kJ mol -'1. The physical insight into the fundamental nature of hydrogen bonding provided in this work will facilitate new studies of intermolecular bonding in a variety of molecular systems.

Involved external institutions

Universität Paderborn DE Germany (DE) University of Zurich / Universität Zürich (UZH) CH Switzerland (CH)

How to cite

APA:

Elgabarty, H., Khaliullin, R.Z., & Kühne, T.D. (2015). Covalency of hydrogen bonds in liquid water can be probed by proton nuclear magnetic resonance experiments. Nature Communications, 6. https://doi.org/10.1038/ncomms9318

MLA:

Elgabarty, Hossam, Rustam Z. Khaliullin, and Thomas D. Kühne. "Covalency of hydrogen bonds in liquid water can be probed by proton nuclear magnetic resonance experiments." Nature Communications 6 (2015).

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