Linked Life Data

19292543

Source:http://linkedlifedata.com/resource/pubmed/id/19292543

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
10
pubmed:dateCreated
2009-3-18
pubmed:abstractText
NMR chemical shifts were calculated from first principles for well defined crystalline organic solids. These density functional theory calculations were carried out within the plane-wave pseudopotential framework, in which truly extended systems are implicitly considered. The influence of motional effects was assessed by averaging over vibrational modes or over snapshots taken from ab initio molecular dynamics simulations. It is observed that the zero-point correction to chemical shifts can be significant, and that thermal effects are particularly noticeable for shielding anisotropies and for a temperature-dependent chemical shift. This study provides insight into the development of highly accurate first principles calculations of chemical shifts in solids, highlighting the role of motional effects on well defined systems.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Mar
pubmed:issn
1089-7690
pubmed:author
pubmed:issnType
Electronic
pubmed:day
14
pubmed:volume
130
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
104701
pubmed:meshHeading
pubmed:year
2009
pubmed:articleTitle
Calculation of NMR chemical shifts in organic solids: accounting for motional effects.
pubmed:affiliation
School of Physics and Astronomy, University of St-Andrews, St Andrews KY16 9SS, United Kingdom. jeannicolas.dumez@ens-lyon.fr
pubmed:publicationType
Journal Article, Research Support, Non-U.S. Gov't