Oxygen-17 NMR

On the incompatibility of lithium–O2 battery technology with CO2

“…Due to the fast relaxation times of 17 O nuclei, observation of the 17 O resonance for mid-size molecules such as 1 - 17 O 2 and 2 -CO 17 O 2 was expected to be challenging in solution. 22 Indeed, 17 O NMR measurements of independently prepared peroxide cryptate 1 - 17 O 2 and carbonate cryptate 2 -CO 17 O 2 (70%, 17 O-enriched) showed no resonances between δ = –1100 and +1800 ppm (H 2 O used as a reference, δ = 0 ppm) in DMF. However, solid-state 17 O NMR measurements for 1 - 17 O 2 and 2 -CO 17 O 2 were successful, as reported previously in the case of 2 -CO 17 O 2 , 14 and in the present work for 1 - 17 O 2 , providing the benchmark 17 O NMR chemical shifts ( δ = 260 ppm for 1 - 17 O 2 and 170 ppm for 2 -CO 17 O 2 ) ( Fig.…”

Solid-State 17O NMR and Computational Studies of C-Nitrosoarene Compounds

“…A careful examination of the complete CS and QC tensors under question will definitely provide new insights into the origin of such correlations. Because the imbalance of orbital populations is intrinsically related to the bond order, it is expected that both 17 O chemical shift and nuclear quadrupole coupling constant are also correlated to the bond order. , Indeed, in a previous solid-state 15 N NMR study of C -nitrosoarenes, Oldfield and co-workers observed a linear relationship between δ 11 of the 15 N CS tensor and the Mayer bond order of the NO group. In this study, we employ a slightly different approach to examine a similar correlation between 17 O CS tensor components and the NO bond order.…”

Mechanochemical Production of Halogen-Bonded Solids Featuring P═O···I–C Motifs and Characterization via X-ray Diffraction, Solid-State Multinuclear Magnetic Resonance, and Density Functional Theory

“…The 17 O isotope is more difficult to observe by NMR spectroscopy due to its electric quadrupole moment (Q = −2.558 fm 2 ), low natural abundance (0.038%), and extremely low NMR sensitivity relative to 1 H (0.0291). 23 Even though the quadrupolar interaction contributes to broad 17 O SSNMR line shapes, this method is a proven sensitive tool for probing structure, 24,25 dynamics, 26 and bonding. 25,27,28 Here, we also provide a direct investigation of the relationships between the halogen bonding interaction and the measured NMR parameters for the halfinteger spin quadrupolar nucleus 17 O (I = 5/2), such as the quadrupolar coupling constant, C Q , asymmetry parameter, η Q , and indirect spin−spin (J) coupling between 31 P and 17 O, using 17 O SSNMR experiments.…”