Utilize este identificador para referenciar este registo: http://hdl.handle.net/10451/21666
Título: Photophysics, photochemistry, and reactivity
Molecular aspects of perylenequinone reactions
Autor: Guedes, Rita Cardoso
Eriksson, Leif Axel
Palavras-chave: Biochemistry & Molecular Biology
Biophysics
Chemistry, Physical
Data: 2007
Editora: ROYAL SOC CHEMISTRY
Citação: PHOTOCHEMICAL & PHOTOBIOLOGICAL SCIENCES. - Vol. 6, n. 10 (2007), p. 1089-1096
Resumo: Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) were used to elucidate the photochemistry and photophysics of eight different perylenequinones (PQ). The objective of this work has been to quantitatively investigate the photodynamic therapeutic potential of this family of compounds and give an overview of their photoreactivity. The effects of solvation were evaluated through single-point calculations using the integral equation formalism of the polarised continuum model. It is concluded that the eight studied perylenequinones can generate singlet oxygen (in aqueous solution) and superoxide radical anions, and that the autoionisation of two nearby PQ molecules is possible.
URI: http://hdl.handle.net/10451/21666
DOI: http://dx.doi.org/10.1039/b704869f
ISSN: 1474-905X
Aparece nas colecções:FF - Produção Científica 2000-2009

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