title: Charge transfer in model bioinspired carotene-porphyrin dyads.
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.
authors.affiliation: Dipartimento di Scienze Chimiche, Università degli Studi di Padova Via Marzolo 1, 35131 Padova, Italy. laura.orian@unipd.it
authors.forename: Laura
authors.initials: L
authors.lastname: Orian
authors.forename: Silvia
authors.initials: S
authors.lastname: Carlotto
authors.forename: Marilena
authors.initials: M
authors.lastname: Di Valentin
authors.forename: Antonino
authors.initials: A
authors.lastname: Polimeno
mesh_terms: D002338:Carotenoids / Q000737:chemistry*; D004735:Energy Transfer; D008670:Metals; D011166:Porphyrins / Q000737:chemistry*
chemical_list: D008670:Metals; D011166:Porphyrins; D002338:Carotenoids