title: Single-crystal NMR approach for determining chemical shift tensors from powder samples via magnetically oriented microcrystal arrays.
abstract: The single-crystal rotation technique was applied to magnetically oriented microcrystal arrays (MOMAs) of cellobiose (monoclinic) to determine the principal values and principal axes of the chemical shift tensors of C1 and C1' carbons. Rotations were performed about the magnetic χ1, χ2, and χ3 axes of MOMA, and the measurements were taken at six different orientations with respect to the applied magnetic field. Under these rotations, crowded peaks were reduced and the peaks for the C1 and C1' carbons were identified by comparing with simulation results. Six components of the chemical shift tensor expressed with respect to the magnetic χ1χ2χ3-frame were determined. The tensors thus obtained were transformed into those relative to the molecular frame.
authors.affiliation: Division of Forest and Biomaterials Science, Kyoto University, Kyoto 606-8502, Japan.
authors.forename: Guangjie
authors.initials: G
authors.lastname: Song
authors.affiliation: Division of Forest and Biomaterials Science, Kyoto University, Kyoto 606-8502, Japan.
authors.forename: Ryosuke
authors.initials: R
authors.lastname: Kusumi
authors.affiliation: Division of Forest and Biomaterials Science, Kyoto University, Kyoto 606-8502, Japan.
authors.forename: Fumiko
authors.initials: F
authors.lastname: Kimura
authors.affiliation: Division of Forest and Biomaterials Science, Kyoto University, Kyoto 606-8502, Japan. Electronic address: tkimura@kais.kyoto-u.ac.jp.
authors.forename: Tsunehisa
authors.initials: T
authors.lastname: Kimura
authors.affiliation: National Institute for Materials Science, Tsukuba, Ibaraki 305-0003, Japan.
authors.forename: Kenzo
authors.initials: K
authors.lastname: Deguchi
authors.affiliation: National Institute for Materials Science, Tsukuba, Ibaraki 305-0003, Japan.
authors.forename: Shinobu
authors.initials: S
authors.lastname: Ohki
authors.affiliation: National Institute for Materials Science, Tsukuba, Ibaraki 305-0003, Japan.
authors.forename: Teruaki
authors.initials: T
authors.lastname: Fujito
authors.affiliation: National Institute for Materials Science, Tsukuba, Ibaraki 305-0003, Japan.
authors.forename: Tadashi
authors.initials: T
authors.lastname: Simizu
keywords: Cellobiose; Magnetically oriented microcrystalline powder; NMR crystallography; Single crystal NMR