Linked Life Data

19518056

Source:http://linkedlifedata.com/resource/pubmed/id/19518056

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
27
pubmed:dateCreated
2009-7-2
pubmed:abstractText
Infrared multiple photon dissociation action spectra of the binary and ternary gas-phase complexes formed by 15-crown-5 ether with potassium cations (15c5-K(+) and 15c5-K(+)-15c5) are reported. The spectra span the 800-1500 cm(-1) infrared range. Particularly significant differences are found in the position and structure of the CO-stretching band of the two types of complexes. The computational prediction at the DFT-B3LYP/6-31G* level of theory agrees well with the experimental observations, and provides a correlation between the spectral differences and the structural changes associated with the coordination of the ether oxygens with the alkali cation. The 15c5-K(+) complex adopts a pyramidal structure, with the cation lying above the center of mass of the ether ring at a distance similar to its ionic radius. The ternary 15c5-K(+)-15c5 complex features a less tight coordination of the cation and a relative rotation between the backbones of the two crown ethers, which minimizes the intermolecular repulsions between the oxygens.
pubmed:language
eng
pubmed:journal
pubmed:status
PubMed-not-MEDLINE
pubmed:month
Jul
pubmed:issn
1520-5215
pubmed:author
pubmed:issnType
Electronic
pubmed:day
9
pubmed:volume
113
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
7748-52
pubmed:year
2009
pubmed:articleTitle
Spectroscopic investigation of the gas-phase conformations of 15-crown-5 ether complexes with K+.
pubmed:affiliation
Departamento de Sistemas Físicos, Químicos y Naturales, Universidad Pablo de Olavide, 41013 Seville, Spain. bmarhay@upo.es
pubmed:publicationType
Journal Article