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- W2055234252 abstract "High-resolution proton spectra of single crystals of dimethyl terephthalate (DMT) and rotation patterns of line shifts are reported. The suppression of the proton–proton dipole–dipole interactions by multiple-pulse cycles works sufficiently well to achieve linewidths of less than 0.5 ppm and to follow the angular dependence of the chemical shifts of all 12 inequivalent protons in DMT in the rotation patterns. In this paper, the data from the methyl groups are analyzed. The anisotropy of the methyl proton chemical-shift (CS) tensor is +(2.9 ± 0.1) ppm. The asymmetry η is 0.25. LORG and IGLOab initioCS calculations for the methyl ester fragment of DMT, supplemented by a hydrogen, i.e., for methyl formate, are also presented. Calculated and measured methyl proton CS tensors agree on the ±0.5 ppm accuracy level. The calculated CS tensor of the C–H proton in methyl formate is compared with the intramolecular part of the previously measured CS tensors in calcium and lead formate. Again, remarkable agreement is found between calculated and measured proton CS tensors." @default.
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- W2055234252 date "1995-12-01" @default.
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- W2055234252 title "Proton Chemical-Shift Tensors of Methyl Groups; a Multiple-Pulse NMR and LORG/IGLOab InitioStudy" @default.
- W2055234252 doi "https://doi.org/10.1006/jmra.1995.0733" @default.
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