A solid-state (17)O NMR study of L -phenylalanine and L -valine hydrochlorides.

A solid-state (17)O NMR study of L -phenylalanine and L -valine hydrochlorides. Research Abstract Details 

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A solid-state (17)O NMR study of L -phenylalanine and L -valine hydrochlorides. Abstract Text:

Kazuhiko Yamada,Tadashi Shimizu,Shinobu Ohki,Toshio Yamazaki,

We have presented an experimental investigation of the oxygen-17 chemical shielding (CS) and electric-field-gradient (EFG) tensors for alpha-COOH groups in polycrystalline amino acid hydrochlorides. The (17)O CS and EFG tensors including the relative orientations between the two NMR tensors are determined in [(17)O]-L-phenylalanine hydrochloride and [(17)O]-L-valine hydrochloride by the analysis of the (17)O magic-angle-spinning (MAS) and stationary NMR spectra obtained at 9.4, 11.7, 16.4, and 21.8 T. The quadrupole coupling constants (C(Q)) and the span of the CS tensors are found to be 8.41-8.55 MHz and 7.35-7.41MHz, and 548-570 ppm and 225-231 ppm, for carbonyl and hydroxyl oxygen atoms, respectively. Extensive quantum chemical calculations using density functional theory (DFT) have been also carried out for a hydrogen-bonding model. It is demonstrated that the behavior of the dependence of hydrogen-bond distances on (17)O NMR tensors for the halogen ions is different from those for the water molecule. Copyright (c) 2008 John Wiley & Sons, Ltd.

A solid-state (17)O NMR study of L -phenylalanine and L -valine hydrochlorides. Publishing Authors By Initials

K Yamada,T Shimizu,S Ohki,T Yamazaki,

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A solid-state (17)O NMR study of L -phenylalanine and L -valine hydrochlorides. Journal Published:

PUBLICATION TYPE: Journal Article

Journal: Magnetic resonance in chemistry : MRC

VOLUME: 46

Page Numbers: 226-34

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ISSN: 0749-1581

DAY: 5

MONTH: Mar

YEAR: 2008

A solid-state (17)O NMR study of L -phenylalanine and L -valine hydrochlorides. Information

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LANGUAGE: eng

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Grant and Affiliation Information for A solid-state (17)O NMR study of L -phenylalanine and L -valine hydrochlorides.

AFFILIATION: National Institute for Materials Science, 3-13 Sakura, Tsukuba, Ibaraki 305-0003, Japan.

Country: England

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MEDLINETA: Magn Reson Chem

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