Red-shifting the optical response of firefly oxyluciferin with group 15/16 substitutions

Research output: Contribution to journalArticlepeer-review

10 Citations (Scopus)


Time-dependent density functional theory has been used to investigate the effects of group 15/16 element substitution on the optical response of firefly oxyluciferin. A range of analogues containing symmetrical substitutions at the N and S atom positions of the naturally-occurring oxyluciferin have been found to have red-shifted electronic excitation energies with the heaviest derivative investigated (As/Se) displaying a shift of −0.69 eV. Fluorescence emission wavelengths for all P- and As-containing derivatives in DMSO are estimated to lie in the 710–930 nm region making them interesting for bio-imaging applications.
Original languageEnglish
Pages (from-to)24971-24977
Number of pages7
JournalPhysical Chemistry Chemical Physics
Issue number45
Publication statusPublished - 15 Oct 2014

Bibliographical note

The author thanks the Donostia International Physics Centre and the Centre for Materials Physics, University of the Basque Country (UPV/EUH) for financial support and the Laboratory for Advanced Computation of the University of Coimbra for the provision of computer resources, technical support and assistance.


Dive into the research topics of 'Red-shifting the optical response of firefly oxyluciferin with group 15/16 substitutions'. Together they form a unique fingerprint.

Cite this