On the bathochromic shift of the absorption by astaxanthin in crustacyanin: a quantum chemical study
2003 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 375, no 1-2, 30-38 p.Article in journal (Refereed) Published
The structural origin of the bathochromic shift assumed by the electronic absorption spectrum of protein-bound astaxanthin, the carotenoid that upon binding to crustacyanin is responsible for the blue colouration of lobster shell, is investigated by means of quantum chemical methods. The calculations suggest that the bathochromic shift is largely due to one of the astaxanthin C4 keto groups being hydrogen-bonded to a histidine residue of the surrounding protein, and that the effect of this histidine is directly dependent on its protonation state. Out of the different methodologies (CIS, TD-DFT, and ZINDO/S) employed to calculate wavelengths of maximum absorption, the best agreement with experimental data is obtained using the semiempirical ZINDO/S method.
Place, publisher, year, edition, pages
Elsevier, 2003. Vol. 375, no 1-2, 30-38 p.
IdentifiersURN: urn:nbn:se:liu:diva-96779OAI: oai:DiVA.org:liu-96779DiVA: diva2:643328