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

• Tipo: Artigo em Revista Científica Internacional
• Data: 2014

Autores

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

Revista

Título: Journal of Photochemistry and Photobiology A: Chemistry

Vol. 278

Páginas: 9-13

ISSN: 1010-6030

Editora: Elsevier

Indexação

ISI Web of Knowledge - 1 Citação

Scopus - 1 Citação

Classificação Científica

FOS: Ciências exactas e naturais > Química

Outras Informações

ID Authenticus: 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.

Idioma: Inglês

Tipo (Avaliação Docente): Científica

Nº de páginas: 5