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Conical intersection in a bilirubin model: A possible pathway for phototherapy of neonatal jaundice
Umeå University, Faculty of Science and Technology, Department of Chemistry.
Department of Chemistry and Bioscience, Chalmers University of Technology, Gothenburg, Sweden.
2006 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 420, no 4-6, p. 556-561Article in journal (Refereed) Published
Abstract [en]

Phototherapy of neonatal jaundice involves Z–E-isomerisation around an exocyclic double bond in bilirubin. Our results of a CASSCF study on dipyrrinone, a bilirubin model, show a conical intersection between the ground and first excited singlet states associated with the Z–E-isomerisation. The conical intersection, located ca. 50 kJ/mol below the Franck–Condon-point, together with the S1 minimum, ca. 50 kJ/mol below the conical intersection, are able to explain the available time-resolved spectroscopic data (the very short lifetime of the initially excited state and transient ‘dark state’ intermediate) as well as bilirubin’s very low fluorescence quantum yield and the medium-efficient photoisomerisation reaction.

Place, publisher, year, edition, pages
Elsevier, 2006. Vol. 420, no 4-6, p. 556-561
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:umu:diva-12581DOI: 10.1016/j.cplett.2006.01.028OAI: oai:DiVA.org:umu-12581DiVA, id: diva2:152252
Available from: 2007-04-12 Created: 2007-04-12 Last updated: 2018-03-15Bibliographically approved

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