liu.seSearch for publications in DiVA
Change search
ReferencesLink to record
Permanent link

Direct link
Conformational dependence of the electronic absorption by astaxanthin and its implications for the bathochromic shift in crustacyanin
Uppsala University, Sweden.
Uppsala University, Sweden and Örebro University, Sweden .
2004 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 6, no 16, 4190-4198 p.Article in journal (Refereed) Published
Abstract [en]

The conformational dependence of the electronic absorption by astaxanthin is believed to be of relevance for the bathochromic shift that this carotenoid assumes upon binding to crustacyanin, the protein macromolecular complex responsible for the slate-blue colouration of lobster shell. Here, we report quantum chemical calculations suggesting that the bathochromic shift that can be attributed to changes in astaxanthin conformation brought about by binding to the protein in fact is rather small. In particular, by subjecting an exhaustive set of different astaxanthin conformations to time-dependent density functional theory (TD-DFT) and semiempirical configuration interaction singles (ZINDO/S) calculations, it is found that the bathochromic shift due to the protein-enforced coplanarity of the β-ionone rings with the polyene chain is considerably smaller (TD-DFT: 22–37 nm; ZINDO/S: 11–19 nm) than the >100 nm shift that recently [B. Durbeej and L. A. Eriksson, Chem. Phys. Lett., 2003, 375, 30] was predicted to arise from a hydrogen-bond mediated interaction involving one of the astaxanthin C4 keto groups and a histidine residue of the surrounding protein. Moreover, the calculations suggest that the protein-induced bowing of astaxanthin about the center of the polyene chain is of no relevance for the observed bathochromic shift.

Place, publisher, year, edition, pages
Royal Society of Chemistry, 2004. Vol. 6, no 16, 4190-4198 p.
National Category
Natural Sciences
URN: urn:nbn:se:liu:diva-96778DOI: 10.1039/B404431BOAI: diva2:643326
Available from: 2013-08-27 Created: 2013-08-27 Last updated: 2013-09-03

Open Access in DiVA

No full text

Other links

Publisher's full text

Search in DiVA

By author/editor
Durbeej, Bo
In the same journal
Physical Chemistry, Chemical Physics - PCCP
Natural Sciences

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 32 hits
ReferencesLink to record
Permanent link

Direct link