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Charge transfer in model bioinspired carotene-porphyrin dyads.
Orian, Laura; Carlotto, Silvia; Di Valentin, Marilena; Polimeno, Antonino.
Afiliação
  • Orian L; Dipartimento di Scienze Chimiche, Università degli Studi di Padova Via Marzolo 1, 35131 Padova, Italy. laura.orian@unipd.it
J Phys Chem A ; 116(15): 3926-33, 2012 Apr 19.
Artigo em Inglês | MEDLINE | ID: mdl-22429261
ABSTRACT
We present a computational study based on accurate DFT and TD-DFT methods on model bioinspired donor-acceptor dyads, formed by a carotenoid covalently linked to a tetraphenylporphyrin (TPP) at the ortho position of one of the TPP phenyl rings. Dyadic systems can be used in the construction of organic solar cells and development of efficient photocatalytic systems for the solar energy conversion, due to the unique advantages they offer in terms of synthetic feasibility. This study aims to describe the influence of chemical modifications on the absorption spectra, in particular on the lowest energy charge transfer bands. Effects of different metals of biological interest, i.e., Mg, Fe, Ni, and Zn, and of H(2)O and histidine molecules coordinated to the metals in different axial positions are rationalized.
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Texto completo: Disponível Coleções: Bases de dados internacionais Base de dados: MEDLINE Assunto principal: Porfirinas / Carotenoides / Transferência de Energia Idioma: Inglês Revista: J Phys Chem A Assunto da revista: Química Ano de publicação: 2012 Tipo de documento: Artigo País de afiliação: Itália