Linked Life Data

20806889

Source:http://linkedlifedata.com/resource/pubmed/id/20806889

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
38
pubmed:dateCreated
2010-9-23
pubmed:abstractText
A relativistic density functional theory description of the electronic structure of Tc(2)O(7) has been evaluated by comparison with solid-state (99)Tc and (17)O NMR spectroscopic data (the former isotope is a weak ? emitter). Every site in the molecule can be populated by a nucleus with favorable NMR characteristics, providing the rare opportunity to obtain a comprehensive set of chemical shift and electric field gradient tensors for a small molecular transition-metal oxide. NMR parameters were computed for the central molecule of a (Tc(2)O(7))(17) cluster using standard ZORA-optimized all-electron QZ4P basis sets for the central molecule and DZ basis sets for the surrounding atoms. The magnitudes of the predicted tensor principal values appear to be uniformly larger than those observed experimentally, but the discrepancies were within the accuracy of the approximation methods used. The convergence of the calculated and measured NMR data suggests that the theoretical analysis has validity for the quantitative understanding of structural, magnetic, and chemical properties of Tc(VII) oxides in condensed phases.
pubmed:language
eng
pubmed:journal
pubmed:status
PubMed-not-MEDLINE
pubmed:month
Sep
pubmed:issn
1520-5126
pubmed:author
pubmed:issnType
Electronic
pubmed:day
29
pubmed:volume
132
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
13138-40
pubmed:year
2010
pubmed:articleTitle
Comprehensive solid-state NMR characterization of electronic structure in ditechnetium heptoxide.
pubmed:affiliation
Fundamental and Computational Sciences Directorate, Pacific Northwest National Laboratory, P.O. Box 999, Richland, Washington 99352, USA. hm.cho@pnl.gov
pubmed:publicationType
Journal Article