Linked Life Data

17318642

Source:http://linkedlifedata.com/resource/pubmed/id/17318642

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
4
pubmed:dateCreated
2007-3-8
pubmed:abstractText
The mechanism of the enantioselective binding of L-histidine with C(60) fullerene and its derivatives, (1,2-methanofullerene C(60))-61-carboxylic acid, diethyl (1,2-methanofullerene C(60))-61-61-dicarboxylate and tert-butyl (1,2-methanofullerene C(60))-61-carboxylate based chiral selectors was studied by quantum chemical calculations. All the molecules were fully optimized at RHF/6-31G* basis set. Relative energies between the different complexes were subsequently estimated with single-point electronic energies computed using Møller-Plesset perturbation theory (MP2). Stability and feasibility of all the generated structures were supported by their respective energy minima and fundamental frequencies. It was observed that interaction of fullerene derivatives with L-histidine is due to the existence of hydrogen bonding forces during the complex formation. The intermolecular forces, flow of atomic charges, binding energy, hardness, dipole moment and localization of electrostatic potential are in agreement with enantioselective interaction of L-histidine with C(60) fullerene and its derivatives. It is found that theoretical evaluation to be consistent with the experimental data.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Apr
pubmed:issn
0948-5023
pubmed:author
pubmed:issnType
Electronic
pubmed:volume
13
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
531-6
pubmed:dateRevised
2008-11-21
pubmed:meshHeading
pubmed:year
2007
pubmed:articleTitle
Computational study of enantioselective interaction between C60 fullerene and its derivatives with L-histidine.
pubmed:affiliation
Department of Chemistry, Bioanalytical Laboratory, University of Pretoria, Pretoria, 0002, South Africa. bhajanks@hotmail.com
pubmed:publicationType
Journal Article, Research Support, Non-U.S. Gov't