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Conical intersection in a bilirubin model - A possible pathway for phototherapy of neonatal jaundice

B. Zietz ; Fredrik Blomgren (Institutionen för kemi- och bioteknik)
Chemical Physics Letters (00092614). Vol. 420 (2006), 4-6, p. 556-561.
[Artikel, refereegranskad vetenskaplig]

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.

Denna post skapades 2009-12-09.
CPL Pubid: 103162


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Institutionen för kemi- och bioteknik (2005-2014)



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