ETD system

Electronic theses and dissertations repository

 

Tesi etd-01162013-175055


Thesis type
Tesi di dottorato di ricerca
Author
PADULA, DANIELE
URN
etd-01162013-175055
Title
Structure and Properties of Simple and Aggregate Systems by Circular Dichroism Spectroscopy
Settore scientifico disciplinare
CHIM/06
Corso di studi
SCIENZE DI BASE
Commissione
tutor Prof. Di Bari, Lorenzo
commissario Marchetti, Fabio
commissario Goti, Andrea
commissario Casu, Mariano
commissario Harris, Robin K.
Parole chiave
  • tddft
  • solid state
  • exciton coupling
  • circular dichroism
  • absolute configuration
  • vibronic effects
Data inizio appello
28/01/2013;
Consultabilità
completa
Riassunto analitico
This thesis deals with the investigation of structural properties of many different<br>systems via Electronic Circular Dichroism (ECD). The interpretation of experimental<br>data has been carried out mainly with quantum-chemistry methods, such as Density<br>Functional Theory (DFT), on both solution and solid-state systems.<br>The analysis of solution systems is oriented towards applications on biologically<br>active compounds, both natural or synthetic, and its objective is to underline the key<br>role of these approaches in the determination of the absolute configuration and the<br>difficulties that may be encountered in case of flexible molecules. Solid-state<br>measurements represent an attractive alternative to these cases where a lot of<br>conformations are present, but difficulties in the interpretation of the signals due to<br>solid-state interactions which are not observable in solution may be faced.<br>For a better understanding of spectral lineshapes, more detailed analyses have been<br>performed taking into account vibronic effects, which may also assist in the<br>determination of the conformational situation of the investigated substrate. The<br>limitations of the vibronic treatment for coupled electronic states have been considered,<br>leading to a general all-coordinate approach which allows simulating the electronic<br>spectrum of “dimeric” molecules with weakly coupled electronic states through a time dependent<br>approach.
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