Experimental determination of orientations for the (17)O electric-field-gradient and chemical shielding tensors in l-alanine.
Experimental determination of orientations for the (17)O electric-field-gradient and chemical shielding tensors in l-alanine. Research Abstract Details
We have presented a solid-state (17)O NMR study of [(13)C, (17)O]-l-alanine. Using the experimental results for the (13)C-(17)O dipolar vector and Euler angles, the absolute orientations of (17)O chemical shielding (CS) and electric-field-gradient (EFG) tensors with respect to the molecular frame can be determined for l-alanine. The present results suggest that the intermediate EFG tensor components, V(YY), lie in the carboxylate plane and parallel to the C-O bond directions, while the least shielded components, delta(11), and the intermediate CS tensor components, delta(22), roughly lie in the molecular plane and the direction of delta(22) components are approximately 38 degrees and 25 degrees off the C-O bonds for O1 and O2, respectively. These results are in reasonable agreement with those of our quantum chemical calculations reported previously.
Experimental determination of orientations for the (17)O electric-field-gradient and chemical shielding tensors in l-alanine. Publishing Authors By Initials
Experimental determination of orientations for the (17)O electric-field-gradient and chemical shielding tensors in l-alanine. Journal Published:
PUBLICATION TYPE: Journal Article
Journal: Solid state nuclear magnetic resonance
VOLUME: 33
Page Numbers: 25-30
Journal Abbreviation:
ISSN: 0926-2040
DAY: 30
MONTH: 10
YEAR: 2007
Experimental determination of orientations for the (17)O electric-field-gradient and chemical shielding tensors in l-alanine. Information
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LANGUAGE: eng
NlmUniqueID: 9306181
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Grant and Affiliation Information for Experimental determination of orientations for the (17)O electric-field-gradient and chemical shielding tensors in l-alanine.
AFFILIATION: Tsukuba Magnet Laboratory, National Institute for Materials Science, 3-13 Sakura, Tsukuba 305-0003, Japan; Protein Research Group, Genomic Sciences Center, Yokohama Institute, RIKEN, 1-7-22 Suehiro, Tsurumi, Yokohama 230-0045, Japan.
Country: Netherlands
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MEDLINETA: Solid State Nucl Magn Reson
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