Linked Life Data

19771364

Source:http://linkedlifedata.com/resource/pubmed/id/19771364

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
38
pubmed:dateCreated
2009-9-22
pubmed:abstractText
The water exchange reaction of the polyoxocation GeO(4)Al(12)(OH)(24)(H(2)O)(12)(8+) (K-GeAl(12)) in aqueous solution has been simulated by means of supermolecule density functional calculations. In the proposed dissociative pathway, the leaving water molecule in the first coordination sphere is dissociated from its coordinated aluminium, and via a transition state enters into the second coordination sphere. Our calculated results indicate that the polyoxocation K-GeAl(12) exchanges water in a dissociative way with a barrier height of 37.0 kJ mol(-1), and that the gas-phase model is not suitable to simulate the water exchange reaction of K-GeAl(12) because of the proton-transfer reaction. The calculated results on the transmission coefficients of the water exchange reactions of K-MAl(12) imply that the water exchange reactions of aluminium species with similar structures have close transmission coefficients, but the different charges of aluminium species have an important influence on the transmission coefficients, which may be the reason why K-MAl(12) polyoxocations with different reactivity have nearly the same water exchange rate constants.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Oct
pubmed:issn
1477-9234
pubmed:author
pubmed:issnType
Electronic
pubmed:day
14
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
8013-7
pubmed:meshHeading
pubmed:year
2009
pubmed:articleTitle
Density functional study of the water exchange reaction of the polyoxocation GeO4Al12(OH)24(H2O)12(8+) (K-GeAl12) in aqueous solution.
pubmed:affiliation
School of Chemistry and Chemical Engineering, State Key Laboratory of Coordination Chemistry of China, Nanjing University, Nanjing 210093, People's Republic of China.
pubmed:publicationType
Journal Article, Research Support, Non-U.S. Gov't