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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
Linköping University, Sweden.ORCID iD: 0000-0002-1191-4954
2009 (English)In: Chirality, ISSN 0899-0042, E-ISSN 1520-636X, Vol. 21, no 1 E, E13-E19 p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2009. Vol. 21, no 1 E, E13-E19 p.
Keyword [en]
DFT, L-DOPA, Noradrenaline, Propagator, X-ray absorption, agents interacting with transmitter, hormone or drug receptors, carbon, dopamine receptor stimulating agent, levodopa, noradrenalin, article, chemical model, chemistry, circular dichroism, physical phenomena, X ray, Dopamine Agents, Models, Chemical, Neurotransmitter Agents, Norepinephrine, Physical Processes, X-Rays
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-198758DOI: 10.1002/chir.20763ISI: 000278832000003PubMedID: 19644935ScopusID: 2-s2.0-77952988790OAI: oai:DiVA.org:kth-198758DiVA: diva2:1059057
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QC 20161222

Available from: 2016-12-22 Created: 2016-12-21 Last updated: 2016-12-22Bibliographically approved

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