¹⁷O nuclear magnetic resonance: Recent advances and applications

Abstract

The present review is focused on the most recent achievements in the application of liquid phase 17O nuclear magnetic resonance (NMR) to inorganic, organic, and biochemical molecules focusing on their structure, conformations, and (bio)chemical behavior. The review is composed of four basic parts, namely, (1) simple molecules; (2) water and hydrogen bonding; (3) metal oxides, clusters, and complexes; and (4) biological molecules. Experimental 17O NMR chemical shifts are thoroughly tabulated. They span a range of as much as almost 650 ppm (from −35.6 to +610.0 ppm) for inorganic and organic molecules, whereas this range is much wider for biological species being of about 1350 ppm (from −12 to +1332 ppm), and in the case of hemoproteins and heme‐model compounds, isotropic chemical shifts of up to 2500 ppm were observed. The general prospects and caveats in the modern development of the liquid phase 17O NMR in chemistry and biochemistry are critically discussed and briefly outlined in view of their future applications.

Origin of 17O NMR chemical shifts based on molecular orbital theory: paramagnetic terms of the pre-α, α and β effects from orbital-to-orbital transitions, along with the effects from vinyl, carbonyl and carboxyl groups

“…[1][2][3][4] NMR spectroscopy of 15 N, 17 O and 19 F atoms in the second period, has also been a very important technology in current chemical science research. [5][6][7][8][9] Among the nuclei, oxygen is the most abundant chemical element and it will form compounds with any other element, except for some atoms of the Group 18 element. It seems somewhat difficult to form compounds between them.…”

“…Experimental chemists usually analyse NMR spectra with the guidance of empirical rules. 1,2,9 The empirical rules are very useful for assigning the spectra, however, it is difficult to understand the origin of chemical shis based on the rules. Indeed, only the chemical shi of the reference species is usually provided in such NMR analysis, but any concept and/or data, that help us to image the origin of the chemical shis, are not provided.…”