Linked Life Data

19421598

Source:http://linkedlifedata.com/resource/pubmed/id/19421598

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
9
pubmed:dateCreated
2009-5-7
pubmed:abstractText
Reaction pathways, solvent effects and energy barriers have been investigated for the dehydration processes of aquated Al(OH)(2)(+) species in aqueous solution by density functional calculations using a supermolecule model. The dehydration processes from Al(H(2)O)(4)(OH)(2)(+) to Al(H(2)O)(2)(OH)(2)(+) involve the water exchange on cis-Al(H(2)O)(4)(OH)(2)(+) and dehydration of the following intermediate pentacoordinate Al(H(2)O)(3)(OH)(2)(+). The calculated results indicate that cis-Al(H(2)O)(4)(OH)(2)(+) exchanges water in a dissociative way with an activation energy of 27.7 kJ mol(-1). Loss of coordinated water from hexacoordinate and pentacoordinate Al(OH)(2)(+) is unfavourable by 22.1 and 6.6 kJ mol(-1), respectively, which supports the presence of the stable hexacoordinate Al(H(2)O)(4)(OH)(2)(+) in aqueous solution. Our results also indicate that both the explicit water molecules and bulk water molecules have great influences on the energy barriers, and they can not be neglected.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Mar
pubmed:issn
1477-9226
pubmed:author
pubmed:issnType
Print
pubmed:day
7
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
1554-8
pubmed:meshHeading
pubmed:year
2009
pubmed:articleTitle
Theoretical investigation of dehydration of aquated Al(OH)2+ species in aqueous solution.
pubmed:affiliation
School of Chemistry and Chemical Engineering, State Key Laboratory of Coordination Chemistry of China & Key Laboratory of MOE for Life Science, Nanjing University, Nanjing, 210093, People's Republic of China.
pubmed:publicationType
Journal Article, Research Support, Non-U.S. Gov't