Linked Life Data

15095380

Source:http://linkedlifedata.com/resource/pubmed/id/15095380

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
5
pubmed:dateCreated
2004-7-2
pubmed:abstractText
1H, 13C, 17O and 31P NMR parameters, including chemical shift tensors and quadrupolar parameters for 17O, were calculated for phenylphosphonic acid, C6H5PO(OH)2, under periodic boundary conditions. The results are in very good agreement with experimental data and permit the unambiguous assignment of all the sites present in the structure. In particular, the 17O NMR parameters of the P=O and P-OH environments were precisely determined, which should help in the characterization of the bonding mode of phosphonate molecules in hybrid solids. Moreover, the effect of intermolecular interactions on the NMR parameters were investigated by comparing the results of the calculations in the crystal and in an isolated molecule of phenylphosphonic acid.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
May
pubmed:issn
0749-1581
pubmed:author
pubmed:copyrightInfo
Copyright 2004 John Wiley & Sons, Ltd.
pubmed:issnType
Print
pubmed:volume
42
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
445-52
pubmed:dateRevised
2006-11-15
pubmed:meshHeading
pubmed:year
2004
pubmed:articleTitle
Combined ab initio computational and experimental multinuclear solid-state magnetic resonance study of phenylphosphonic acid.
pubmed:affiliation
Laboratoire de Chimie de la Matière Condensée, UMR CNRS 7574, Université Pierre et Marie Curie, 4 place Jussieu, 75005 Paris, France. gervais@ccr.jussieu.fr
pubmed:publicationType
Journal Article, Comparative Study, Evaluation Studies, Validation Studies