| pubmed-article:19421598 | rdf:type | pubmed:Citation | lld:pubmed |
| pubmed-article:19421598 | lifeskim:mentions | umls-concept:C0011175 | lld:lifeskim |
| pubmed-article:19421598 | lifeskim:mentions | umls-concept:C1261322 | lld:lifeskim |
| pubmed-article:19421598 | lifeskim:mentions | umls-concept:C1705920 | lld:lifeskim |
| pubmed-article:19421598 | lifeskim:mentions | umls-concept:C0037633 | lld:lifeskim |
| pubmed-article:19421598 | lifeskim:mentions | umls-concept:C1382100 | lld:lifeskim |
| pubmed-article:19421598 | lifeskim:mentions | umls-concept:C0599956 | lld:lifeskim |
| pubmed-article:19421598 | lifeskim:mentions | umls-concept:C0871935 | lld:lifeskim |
| pubmed-article:19421598 | pubmed:issue | 9 | lld:pubmed |
| pubmed-article:19421598 | pubmed:dateCreated | 2009-5-7 | lld:pubmed |
| pubmed-article:19421598 | 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. | lld:pubmed |
| pubmed-article:19421598 | pubmed:language | eng | lld:pubmed |
| pubmed-article:19421598 | pubmed:journal | http://linkedlifedata.com/r... | lld:pubmed |
| pubmed-article:19421598 | pubmed:citationSubset | IM | lld:pubmed |
| pubmed-article:19421598 | pubmed:chemical | http://linkedlifedata.com/r... | lld:pubmed |
| pubmed-article:19421598 | pubmed:chemical | http://linkedlifedata.com/r... | lld:pubmed |
| pubmed-article:19421598 | pubmed:chemical | http://linkedlifedata.com/r... | lld:pubmed |
| pubmed-article:19421598 | pubmed:chemical | http://linkedlifedata.com/r... | lld:pubmed |
| pubmed-article:19421598 | pubmed:status | MEDLINE | lld:pubmed |
| pubmed-article:19421598 | pubmed:month | Mar | lld:pubmed |
| pubmed-article:19421598 | pubmed:issn | 1477-9226 | lld:pubmed |
| pubmed-article:19421598 | pubmed:author | pubmed-author:WangYingjieY | lld:pubmed |
| pubmed-article:19421598 | pubmed:author | pubmed-author:BiShupingS | lld:pubmed |
| pubmed-article:19421598 | pubmed:author | pubmed-author:FengHuiH | lld:pubmed |
| pubmed-article:19421598 | pubmed:author | pubmed-author:QianZhaosheng... | lld:pubmed |
| pubmed-article:19421598 | pubmed:author | pubmed-author:YangWenjingW | lld:pubmed |
| pubmed-article:19421598 | pubmed:author | pubmed-author:ZhangZhenjian... | lld:pubmed |
| pubmed-article:19421598 | pubmed:issnType | Print | lld:pubmed |
| pubmed-article:19421598 | pubmed:day | 7 | lld:pubmed |
| pubmed-article:19421598 | pubmed:owner | NLM | lld:pubmed |
| pubmed-article:19421598 | pubmed:authorsComplete | Y | lld:pubmed |
| pubmed-article:19421598 | pubmed:pagination | 1554-8 | lld:pubmed |
| pubmed-article:19421598 | pubmed:meshHeading | pubmed-meshheading:19421598... | lld:pubmed |
| pubmed-article:19421598 | pubmed:meshHeading | pubmed-meshheading:19421598... | lld:pubmed |
| pubmed-article:19421598 | pubmed:meshHeading | pubmed-meshheading:19421598... | lld:pubmed |
| pubmed-article:19421598 | pubmed:meshHeading | pubmed-meshheading:19421598... | lld:pubmed |
| pubmed-article:19421598 | pubmed:meshHeading | pubmed-meshheading:19421598... | lld:pubmed |
| pubmed-article:19421598 | pubmed:meshHeading | pubmed-meshheading:19421598... | lld:pubmed |
| pubmed-article:19421598 | pubmed:year | 2009 | lld:pubmed |
| pubmed-article:19421598 | pubmed:articleTitle | Theoretical investigation of dehydration of aquated Al(OH)2+ species in aqueous solution. | lld:pubmed |
| pubmed-article:19421598 | 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. | lld:pubmed |
| pubmed-article:19421598 | pubmed:publicationType | Journal Article | lld:pubmed |
| pubmed-article:19421598 | pubmed:publicationType | Research Support, Non-U.S. Gov't | lld:pubmed |
