Theoretical study of the effect of resonance on pi-pi stacked firefly oxyluciferin dimers

• Type: Article in International Scientific Journal
• Date: 2014

Authors

Luis Pinto da Silva (Author) Other; Margarida S Miranda (Author) Other; Joaquim C G E Esteves da Silva (Author) FCUP

Journal

Title: Journal of Photochemistry and Photobiology A: Chemistry

Vol. 278

Pages: 9-13

ISSN: 1010-6030

Publisher: Elsevier

Indexing

ISI Web of Knowledge - 1 Citation

Scopus - 1 Citation

Scientific classification

FOS: Natural sciences > Chemical sciences

Other information

Authenticus ID: P-008-ZAZ

DOI: 10.1016/j.jphotochem.2013.12.018

Abstract (EN): Firefly oxyluciferin is a prime example in which pi-pi stacking interactions play an important role, by being the basis for the formation of sandwich-like oxyluciferin complexes. In the present study, we have used a theoretical methodology to further understand the effect of pi-pi stacking interactions in the properties of oxyluciferin molecule. More specifically, we have analysed the effect of resonance changes in oxyluciferin pi-pi stacking dimers. We have found that resonance changes have little effect on the ground state properties of the dimmers. More interestingly, by modulating the resonance of the dimmers we can obtain different transition energies and efficiencies. This results in changes in the degree of contributions made by the different orbital excitations that compose the excitation transition.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 5