Linked Life Data

19644935

Source:http://linkedlifedata.com/resource/pubmed/id/19644935

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:dateCreated
2010-2-8
pubmed:abstractText
The near carbon K-edge X-ray absorption and circular dichroism spectra of noradrenaline (neutral and protonated forms) and L-DOPA (protonated form) have been determined with use of the complex polarization propagator method in conjunction with Kohn-Sham density functional theory. A Coulomb attenuated exchange-correlation functional and London atomic orbitals have been employed to address the issues of hole-electron interactions and gauge-origin dependence of the magnetic-dipole operator, respectively. Results show that the characteristics of the chromophore part of the circular dichroism spectra are shared for all three considered systems, whereas protonation qualitatively alters the part of the spectrum assigned to the chiral side chain. The comparatively larger spatial separation of chromophore and chiral center in L-DOPA inflicts larger differences in spectral intensities between the chromophore and chiral center part of the circular dichroism spectra.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:issn
1520-636X
pubmed:author
pubmed:copyrightInfo
(c) 2009 Wiley-Liss, Inc.
pubmed:issnType
Electronic
pubmed:volume
21 Suppl 1
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
E13-9
pubmed:meshHeading
pubmed:year
2009
pubmed:articleTitle
On circular dichroism and the separation between chromophore and chiral center: the near carbon K-edge X-ray absorption and circular dichroism spectra of noradrenaline and L-DOPA.
pubmed:affiliation
Department of Physics, Chemistry and Biology, Linköping University, Linköping, Sweden.
pubmed:publicationType
Journal Article, Research Support, Non-U.S. Gov't