Linked Life Data

20449028

Source:http://linkedlifedata.com/resource/pubmed/id/20449028

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
39
pubmed:dateCreated
2010-5-7
pubmed:abstractText
Guest molecules in nonspherical cages of inclusion compounds can possess non-uniform spatial distributions and motion. This can lead to anisotropic lineshapes in the solid-state NMR spectra of the guest species. In this work, we use our previously developed molecular dynamics-based methodology to calculate the lineshape anisotropy of guest CO species in cages of the structure I (sI) clathrate hydrate as an example of the above phenomenon. The linear CO molecules in the oblate large sI clathrate hydrate cages have a preferential alignment in the plane parallel to the two hexagonal faces of the cages. Molecular dynamics simulations are performed at three temperatures in the stability range of the CO sI clathrate to determine the angular distribution of the CO guests in the large and small cages. The experimental (13)C NMR powder lineshapes of CO guests in the large cages become narrower as the temperature is increased from 77 K to 220 K (the limit of the stability of the clathrate). Good agreements between the calculated and experimental powder lineshapes are obtained. No assumptions regarding the nature of the guest motions in the cages are required. The dynamics of guest rotation are characterized by studying the orientational autocorrelation function (OACF) for the CO molecules in the large and small cages at different temperatures.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Oct
pubmed:issn
1463-9084
pubmed:author
pubmed:issnType
Electronic
pubmed:day
21
pubmed:volume
11
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
8821-8
pubmed:meshHeading
pubmed:year
2009
pubmed:articleTitle
Molecular dynamics simulation of (13)C NMR powder lineshapes of CO in structure I clathrate hydrate.
pubmed:affiliation
Department of Chemistry, Isfahan University of Technology, Isfahan, 84156-83111, Iran.
pubmed:publicationType
Journal Article, Research Support, Non-U.S. Gov't