Luciferin Chemistry: Principles of Chemiluminescence
Dr Roland Lindh
Department of Theoretical Chemistry,
University of Lund, Sweden
Jeudi 11 juin 2009, 11h00
Bioluminescence is one of the wonders of the world. We have in
our lab investigated this phenomenon on the firefly beetle luciferin.
We have in particular investigated the important parent system
1,2-dioxetane and 1,2-dioxetanone, "mini-luciferin" and luciferin in gas
phase, and the luciferin-luciferase substrate-enzyme complex to
understand the MO details of this process. The studies have been at the
DFT, MS-CASPT2 level of theory doing pure QM and QM/MM calculations. A
complex picture of an interplay between degenerate or near-degenerate
states, interstate crossings, conical intersections and entropic
trapping emerged.