Conical intersection in a bilirubin model - A possible pathway for phototherapy of neonatal jaundice
Artikel i vetenskaplig tidskrift, 2006

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.

Författare

B. Zietz

Umeå universitet

Fredrik Blomgren

Chalmers, Kemi- och bioteknik

Chemical Physics Letters

0009-2614 (ISSN)

Vol. 420 4-6 556-561

Ämneskategorier

Kemi

DOI

10.1016/j.cplett.2006.01.028