Linked Life Data

19177476

Source:http://linkedlifedata.com/resource/pubmed/id/19177476

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
11
pubmed:dateCreated
2009-3-2
pubmed:abstractText
A riddle solved! Despite its simple formula, the structure of the (SCN)(x) polymer has remained elusive since its first synthesis in 1929. From energetics as well as NMR chemical shifts, based on DFT calculations, we have strong evidence that it is indeed a tangle of linear chains, made up from N-linked S(2)C(2)N five-membered rings.Molecular fragments and crystal structures based on proposed structures for polythiocyanogen were studied by using molecular and solid-state electronic structure calculations at the density functional theory level. The energetics and chemical shifts from both types of calculations indicate that a planar N-linked chain consisting of 1,2,4-dithiazole five-membered rings with adjacent rings pointing in opposite directions is the most likely local structure of the (SCN)(x) polymer.
pubmed:language
eng
pubmed:journal
pubmed:status
PubMed-not-MEDLINE
pubmed:month
Mar
pubmed:issn
1521-3765
pubmed:author
pubmed:issnType
Electronic
pubmed:day
2
pubmed:volume
15
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
2687-92
pubmed:dateRevised
2009-8-4
pubmed:year
2009
pubmed:articleTitle
The structure of (SCN)(x): a study using molecular and solid-state density functional theory calculations.
pubmed:affiliation
School of Chemistry, EaStCHEM, University of St Andrews, North Haugh, St Andrews KY16 9ST, UK. herbert.fruchtl@st-andrews.ac.uk
pubmed:publicationType
Journal Article