Linked Life Data

16640372

Source:http://linkedlifedata.com/resource/pubmed/id/16640372

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
17
pubmed:dateCreated
2006-4-27
pubmed:abstractText
An experimental and theoretical study on the conformational behavior of the 1,3,5-OMe-2,4,6-OCH(2)CONHOH-p-tert-butylcalix[6]arene has been carried out. In particular, semiempirical (AM1) and density functional theory (DFT) calculations have been performed in order to identify the possible conformers. The obtained results show that the cone structure is the most stable conformer at any level of theory, even if significant differences have been obtained for the other species. The inclusion of solvent effect, through a continuum model, also points out the relevant role played by the solvent in the stabilization of the cone structure in solution. These latter results have been confirmed by NMR experiments, which clearly show the presence of only the cone conformer in a polar solvent, such as DMSO. Finally, (1)H and (13)C NMR spectra on model systems, i.e., two successive phenol rings (Ar(1)-CH(2)-Ar(2)), have been computed at the DFT level and compared with the experimental spectra of the complete molecule. The results show an overall good agreement with the experimental data, thus leading to an unambiguous assignment of the experimental spectra.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
May
pubmed:issn
1089-5639
pubmed:author
pubmed:issnType
Print
pubmed:day
4
pubmed:volume
110
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
5782-91
pubmed:meshHeading
pubmed:year
2006
pubmed:articleTitle
A combined experimental and theoretical study on the conformational behavior of a calix[6]arene.
pubmed:affiliation
Laboratoire d'Electrochimie et Chimie Analytique, UMR CNRS-ENSCP 7575, Ecole Nationale Supérieure de Chimie de Paris, France.
pubmed:publicationType
Journal Article, Research Support, Non-U.S. Gov't