Linked Life Data

21381731

Source:http://linkedlifedata.com/resource/pubmed/id/21381731

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
12
pubmed:dateCreated
2011-3-25
pubmed:abstractText
A detailed theoretical study of proton transfer reaction in protonated imidazole, 1,2,3-triazole, and tetrazole dimers, the basic components of polymeric membrane used in proton exchange membranes fuel cells, has been carried out. In particular, several approaches based on density functional theory have been considered and their results compared with those provided by post-HF methods. From a computational point of view, these molecules appear to be a very challenging playground also for robust and recent functionals. Indeed none of the considered approaches provide results in close agreement with the reference post-HF data and a combined BMK//B3LYP model seems the only approach able to reproduce both the energetic and the structural features. From a chemical point of view, two new mechanisms of proton transfer in tetrazole dimers have been investigated and found to be more favorable than that previously hypothesized in literature. At the same time, the theoretical results show a direct connection between the obtained proton transfer barrier and the charge localized on the transferred hydrogen.
pubmed:language
eng
pubmed:journal
pubmed:status
PubMed-not-MEDLINE
pubmed:month
Mar
pubmed:issn
1520-5215
pubmed:author
pubmed:issnType
Electronic
pubmed:day
31
pubmed:volume
115
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
2627-34
pubmed:year
2011
pubmed:articleTitle
Modeling proton transfer in imidazole-like dimers: a density functional theory study.
pubmed:affiliation
Laboratoire d'Electrochimie, Chimie des Interfaces et Mode?lisation pour l'Energie, CNRS UMR-7575, Ecole Nationale Supe?rieure de Chimie de Paris-Chimie-ParisTech, Paris, France.
pubmed:publicationType
Journal Article