Linked Life Data

20345137

Source:http://linkedlifedata.com/resource/pubmed/id/20345137

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
15
pubmed:dateCreated
2010-4-14
pubmed:abstractText
The row of endohedral fullerenes is extended by a new type of sulfur-containing clusterfullerenes: the metal sulfide (M(2)S) has been stabilized within a fullerene cage for the first time. The new sulfur-containing clusterfullerenes M(2)S@C(82)-C(3v)(8) have been isolated for a variety of metals (M = Sc, Y, Dy, and Lu). The UV-vis-NIR, electrochemical, and FTIR spectroscopic characterization and extended DFT calculations point to a close similarity of the M(2)S@C(82) cage isomeric and electronic structure to that of the carbide clusterfullerenes M(2)C(2)@C(2n). The bonding in M(2)S@C(82) is studied in detail by molecular orbital analysis as well as with the use of quantum theory of atom-in-molecules (QTAIM) and electron localization function (ELF) approaches. The metal sulfide cluster formally transfers four electrons to the carbon cage, and metal-sulfur and metal-carbon cage bonds with a high degree of covalency are formed. Molecular dynamics simulations show that Sc(2)S cluster exhibits an almost free rotation around the C(3) axis of the carbon cage, resulting thus in a single line (45)Sc NMR spectrum.
pubmed:language
eng
pubmed:journal
pubmed:status
PubMed-not-MEDLINE
pubmed:month
Apr
pubmed:issn
1520-5126
pubmed:author
pubmed:issnType
Electronic
pubmed:day
21
pubmed:volume
132
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
5413-21
pubmed:year
2010
pubmed:articleTitle
Metal sulfide in a C82 fullerene cage: a new form of endohedral clusterfullerenes.
pubmed:affiliation
Department of Electrochemistry and Conducting Polymers and Institute of Complex Materials, Leibniz-Institute for Solid State and Materials Research, D-01171 Dresden, Germany. l.dunsch@ifw-dresden.de
pubmed:publicationType
Journal Article