Linked Life Data

20024456

Source:http://linkedlifedata.com/resource/pubmed/id/20024456

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
1
pubmed:dateCreated
2009-12-23
pubmed:abstractText
Several structural modifications to the original molecular tweezers of the Klärner's group were made with the aim of improving its binding capacity towards anions. The proposed modifications raise the molecular electrostatic potential inside the cavity and provide more conformational flexibility. The complexes of these new molecules with the halide anions Cl(-), Br(-), I(-) were optimized at the MPW1B95/6-31+G* level of theory. The molecular interactions were analyzed by single point density fitted local second-order Møller-Plesset perturbation theory (DF-LMP2) and DF-LMP2 spin-component-scaled MP2 (SCS-MP2), calculations were performed with the cc-pVTZ basis set. In view of the large magnitude of the interaction energies computed and the stability of the complexes in different solvents, this kind of molecule is a good candidate as molecular host for anion recognition.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Jan
pubmed:issn
1463-9084
pubmed:author
pubmed:issnType
Electronic
pubmed:day
7
pubmed:volume
12
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
164-9
pubmed:meshHeading
pubmed:year
2010
pubmed:articleTitle
Enhancing the interactions between neutral molecular tweezers and anions.
pubmed:affiliation
Departamento de Química Física, Facultade de Química, Universidade de Vigo 36310, Vigo, Spain.
pubmed:publicationType
Journal Article, Research Support, Non-U.S. Gov't