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- W2040291353 abstract "Linear heteronuclear π-systems of sp character, when compared with corresponding sp2 systems, show increased shift to higher field for all atoms concerned (O, C, N); acetylene compared with ethylene is a model case. In 17O NMR, the molecules NO+, PhCO+, RCNO, NξCξO−, RNξCξO and NO2+ were examined (in addition to known CO, CO2, COS and N2O). For these molecules, 13C and 15N shieldings were also analysed. As had been shown before for 13C and 15N, the increase in shielding of 17O in linear molecules is mainly attributable to the vanishing of the deshielding component along the linear axis of the molecule (manifest also in the increase in the anisotropy of shielding Δσ). Ab initio IGLO calculations were executed to evaluate Δσ ( = σ‖-σ⊥). For each of the atoms concerned, the resulting calculated average values agreed well with the experimental values of isotropic shielding, σiso. As in the case of C and N, the values of σ‖ of 17O in linear compounds are close to that of the diamagnetic shielding of the isolated O atom, σd (atom). The particular case of organic isocyanates, RNCO, which, although not completely linear, show related behaviour, is discussed." @default.
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- W2040291353 date "1996-04-01" @default.
- W2040291353 modified "2023-10-18" @default.
- W2040291353 title "NMR of Terminal Oxygen—17—Ab initio IGLO Study of the High Shielding of O (and C, N) in Linear Heteronuclear π-Systems" @default.
- W2040291353 doi "https://doi.org/10.1002/(sici)1097-458x(199604)34:4<283::aid-omr876>3.0.co;2-4" @default.
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