Linked Life Data

16332018

Source:http://linkedlifedata.com/resource/pubmed/id/16332018

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
40
pubmed:dateCreated
2005-12-7
pubmed:abstractText
The structures and energies of hydrated oxalate clusters, C2O4(2-)(H2O)n, n = 6-12, are obtained by density functional theory (DFT) calculations and compared to SO4(2-)(H2O)n. Although the evolution of the cluster structure with size is similar to that of SO4(2-)(H2O)n, there are a number of important and distinctive futures in C2O4(2-)(H2O)n, including the separation of the two charges due to the C-C bond in C2O4(2-), the lower symmetry around C2O4(2-), and the torsion along the C-C bond, that affect both the structure and the solvation energy. The solvation dynamics for the isomers of C2O4(2-)(H2O)12 are also examined by DFT based ab initio molecular dynamics.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Oct
pubmed:issn
1089-5639
pubmed:author
pubmed:issnType
Print
pubmed:day
13
pubmed:volume
109
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
9104-11
pubmed:dateRevised
2007-3-27
pubmed:meshHeading
pubmed:year
2005
pubmed:articleTitle
First principles study on the solvation and structure of C2O4(2-)(H2O)n, n = 6-12.
pubmed:affiliation
Department of Chemistry and Centre for Scientific Modeling and Computation, Chinese University of Hong Kong, Shatin, Hong Kong, China.
pubmed:publicationType
Journal Article, Research Support, Non-U.S. Gov't