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- W4245529802 abstract "In carbonyl compounds RCOX (X=H, Me, SiR3, SR, Cl, F, OMe, OH, NH2, O-; R=H, Me), the 17O shift values of the carbonyl group depend on the electron donor–acceptor properties of X, whereas the 13C shift values are determined by other factors too. By IGLO ab initio calculations, the difference between 13C and 17O has been traced to differences in the relative importance of the shielding tensor component in the direction of the C—O bond (σzz). The deshielding contribution of this component is mainly determined by the energy of the n–π* excitation; donor–acceptor-type interactions influence the level of both orbitals. As the n orbital of this transition is essentially localized on the O atom, the excitation acts less on 13C and is thus mainly responsible for the difference in substituent sensitivity between 13C and 17O shifts. An analogous difference of substituent sensitivities between 13C and 17O shifts exists in aroyl compounds p-YC6H4COX towards changes in the para substituent Y; it is explained on the same basis as the effect of X upon RCOX, without the necessity of referring to a ‘reverse’ substituent effect. Finally, the surprising absence of substituent effects upon the 17O shift in aroyl cations p-YC6H4CO+ can be explained by the fact that, for symmetry reasons, the n–π*-type excitation is absent in linear compounds. © 1997 by John Wiley & Sons, Ltd." @default.
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- W4245529802 date "1997-09-01" @default.
- W4245529802 modified "2023-10-18" @default.
- W4245529802 title "The Origin of the Difference Between the 13C and 17O Shift Behaviour of Carbonyl Compounds RCOX: Ab initio Calculation of the Shielding Tensors" @default.
- W4245529802 doi "https://doi.org/10.1002/(sici)1097-458x(199709)35:9<577::aid-omr129>3.3.co;2-5" @default.
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