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Solid-state 17O NMR study of the electric-field-gradient and chemical shielding tensors in polycrystalline gamma-glycine |
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| Authors: | Yamada Kazuhiko Honda Hisashi Yamazaki Toshio Yoshida Mitsuru |
| Institution: | aNMR Spectroscopy Team, RIKEN Genomic Sciences Center, 1-7-22 Suehiro-cho, Tsurumi, Yokohama-shi, Kanagawa-ken 230-0045, Japan bInternational Graduate School of Arts and Sciences, Yokohama City University, 22-2 Seto, Kanawaza, Yokohama 236-0027, Japan cAnalytical Science Division, National Food Research Institute, 2-1-12 Kannondai, Tsukuba 305-8642, Japan |
| Abstract: | We report the first experimental determination of the carboxylate oxygen electric-field-gradient (EFG) and chemical shielding (CS) tensors in polycrystalline γ-glycine. Analysis of magic-angle spinning (MAS) and stationary 17O NMR spectra of 17O]-γ-glycine obtained at 9.4, 14.1, 16.4, and 18.8 T yields the magnitudes of the 17O EFG and CS tensors and the relative orientations between the two tensors. Extensive quantum chemical calculations at both the restricted Hartree–Fock and density functional levels have been performed to present the absolute tensor orientations in term of the molecular frame. We have demonstrated that 17O NMR tensor information could be unambiguously derived by the multiple field analyses of stationary 17O NMR spectra. |
| Keywords: | Solid-state 17O NMR Chemical shielding tensor Electric-field-gradient tensor γ-glycine |
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