Linked Life Data

18524548

Source:http://linkedlifedata.com/resource/pubmed/id/18524548

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
4
pubmed:dateCreated
2008-7-1
pubmed:abstractText
We report a solid-state 17O NMR study of the 17O electric-field-gradient (EFG) and chemical shielding (CS) tensors for the carboxyl oxygen in an l-alanine hydrochloride. Using [17O]- and [13C,17O]-L-alanine hydrochlorides, both the magnitudes and the orientations in the molecular frame of the 17O EFG and CS tensors could be determined by the analysis of the 17O magic-angle spinning (MAS) and stationary NMR spectra. For the carbonyl oxygen, the smallest EFG tensor component, V(XX), and the largest EFG component, V(ZZ), roughly lies in the carboxyl molecular plane and the direction of V(XX) is parallel to the dipolar vector between 13C and 17O, that is, the direction of CO bond. The angles between the intermediate EFG component, VYY, and delta33 component, and between delta22 component and VZZ are found to be approximately 10 degrees and 35 degrees , respectively. We also present the results of the quantum chemical calculations for a theoretical hydrogen-bonding model, indicating that hydrogen-bonding strengths make it possible to vary both magnitudes and orientations of the carbonyl 17O EFG tensors in amino acid hydrochlorides.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
May
pubmed:issn
0926-2040
pubmed:author
pubmed:issnType
Print
pubmed:volume
33
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
88-94
pubmed:meshHeading
pubmed:year
2008
pubmed:articleTitle
Determination of the orientations for the 17O NMR tensors in a polycrystalline l-alanine hydrochloride.
pubmed:affiliation
National Institute for Materials Science, 3-13 Sakura, Tsukuba 305-0003, Japan. kyamada@gsc.riken.jp
pubmed:publicationType
Journal Article, Research Support, Non-U.S. Gov't