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Tesi etd-05072012-173010


Tipo di tesi
Tesi di laurea specialistica
Autore
ANGIONI, AMBRA IRENE
URN
etd-05072012-173010
Titolo
Studio computazionale dei fenomeni di Electronic Energy Transfer in ambiente complesso
Struttura
SCIENZE MATEMATICHE, FISICHE E NATURALI
Corso di studi
CHIMICA
Commissione
relatore Prof.ssa Mennucci, Benedetta
Parole chiave
  • linear response theory
  • time dependent density functional theory
  • metal nanoparticles
  • 9
  • 10-dicarboximide
  • computational chemistry
  • 4
  • N-N’-dimethylperylene-3
  • Fenna - Matthews - Olson protein
  • peridinin - chlorophyll-a protein
  • plasmonic resonance
Data inizio appello
14/06/2012;
Disponibilità
completa
Riassunto analitico
Electronic Energy Transfer (EET) plays an important role in biological systems such as the photosyntetic complexes of plants and bacteria, and it has already been successfully applied to investigate a wide range of biological processes. In this study we combined a linear response approach with the polarizable continuum model (PCM) in order to describe solvation effects on EET [1], but our focus was mainly directed on the effect of metal nanoparticles on the extent of EET. The metal is described as a continuous body, characterized by its frequency dependent local dielectric constant [2]. As model system for our analysis we chose N-N’-dimethylperylene-3,4,9,10-dicarboximide (PDI) [3] and we investigated the role of a set of parameters (nature and shape of the metal, distance between chromophore and metal, relative orientation of the chromophore pair, solvent environment) on the extent of Energy Transfer. We also compared the rate of EET between the chromophore pair with respect to that of EET to the metal (nonradiative decay) and we looked for proper conditions of EET enhancement in model systems of possible design interest. Applications of the proposed model on biological systems are also of great interest. Two systems in particular have been explored: the peridinin - chlorophyll-a protein (PCP) and the Fenna-Matthews-Olson protein (FMO).
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