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- W2093969448 abstract "Abstract 13CO, 13CH3, 15N and 17O isotropic NMR shieldings of model amides, acetamide and N-methylacetamide, in the presence of point charges and of hydrogen fluoride simulating dipolar perturbations, have been calculated by the ab initio LORG method. Positive and negative charges produce similar but opposite changes. The calculated effects are exaggerated compared to experiment, but the trends are reproduced. The results are analyzed in terms of electric field effects and contributions along the bond directions, assuming a cos θ angular dependence between the charge and the bond that is polarized, and a 1/r2 distance dependence. The parametrized expressions can form a basis for a protocol for analyzing changes in 13C, 15N and possibly 17O amide and peptide shieldings caused by charged perturbers. Conversely, the location of an atom or group changing charge can be inferred from the chemical shift response of nuclei in its vicinity." @default.
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- W2093969448 date "1994-07-01" @default.
- W2093969448 modified "2023-10-16" @default.
- W2093969448 title "Ab initio calculations of external charge effects on the isotropic 13C, 15N and 17O nuclear shieldings of amides" @default.
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- W2093969448 doi "https://doi.org/10.1016/0009-2614(94)00545-1" @default.
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