Ab initio investigation on the chemical origin of the firefly bioluminescence

Ya-Jun Liu, Luca De Vico, Roland Lindh

Research output: Contribution to journalArticlepeer-review

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.
Original languageEnglish
Pages (from-to)261-267
JournalJournal of Photochemistry and Photobiology, A: Chemistry
Volume194
DOIs
Publication statusPublished - 2008

Bibliographical note

Article in Press, Corrected Proof - Note to users Available online 27 August 2007


The information about affiliations in this record was updated in December 2015.
The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039), Chemical Physics (S) (011001060)

Subject classification (UKÄ)

  • Theoretical Chemistry
  • Atom and Molecular Physics and Optics

Free keywords

  • Firefly bioluminescence
  • Chemical origin
  • DFT
  • Multireference calculation

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