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Ab initio investigation on the chemical origin of the firefly bioluminescence

Liu, Ya-Jun; De Vico, Luca LU and Lindh, Roland LU (2008) In Journal of Photochemistry and Photobiology, A: Chemistry 194. p.261-267
Abstract
The chemical origin of the firefly bioluminescence has been investigated by means of density functional and multireference theoretical methods. Different hypotheses on the mechanism of multicolour emission have been investigated: twisting around the central carbon–carbon bond, polarizability of the oxyluciferin microenvironment and presence of resonance structures. The calculated results indicated that the higher the polarizability of the microenvironment is, the larger the red shift of the bioluminescence is. Moreover, a quite flat potential energy surface should allow the easy shifting of the anion minimum between different pseudo-resonance structures. The possible effects of a tight or loose protein pocket has also been considered.
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
Firefly bioluminescence, Chemical origin, DFT, Multireference calculation
in
Journal of Photochemistry and Photobiology, A: Chemistry
volume
194
pages
261 - 267
publisher
Elsevier
external identifiers
  • wos:000253874200021
  • scopus:38749088360
ISSN
1873-2666
DOI
10.1016/j.jphotochem.2007.08.022
language
English
LU publication?
yes
id
96808eb9-b9f6-4ae4-bef6-4f5e69e8225d (old id 995453)
date added to LUP
2008-01-29 17:44:18
date last changed
2017-10-01 04:14:13
@article{96808eb9-b9f6-4ae4-bef6-4f5e69e8225d,
  abstract     = {The chemical origin of the firefly bioluminescence has been investigated by means of density functional and multireference theoretical methods. Different hypotheses on the mechanism of multicolour emission have been investigated: twisting around the central carbon–carbon bond, polarizability of the oxyluciferin microenvironment and presence of resonance structures. The calculated results indicated that the higher the polarizability of the microenvironment is, the larger the red shift of the bioluminescence is. Moreover, a quite flat potential energy surface should allow the easy shifting of the anion minimum between different pseudo-resonance structures. The possible effects of a tight or loose protein pocket has also been considered.},
  author       = {Liu, Ya-Jun and De Vico, Luca and Lindh, Roland},
  issn         = {1873-2666},
  keyword      = {Firefly bioluminescence,Chemical origin,DFT,Multireference calculation},
  language     = {eng},
  pages        = {261--267},
  publisher    = {Elsevier},
  series       = {Journal of Photochemistry and Photobiology, A: Chemistry},
  title        = {Ab initio investigation on the chemical origin of the firefly bioluminescence},
  url          = {http://dx.doi.org/10.1016/j.jphotochem.2007.08.022},
  volume       = {194},
  year         = {2008},
}