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

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

SUBMITTER: Elgabarty H 

PROVIDER: S-EPMC4647854 | biostudies-literature | 2015 Sep

REPOSITORIES: biostudies-literature