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Tesi etd-03112008-120249


Thesis type
Tesi di dottorato di ricerca
Author
BINI, RICCARDO
URN
etd-03112008-120249
Title
Correlation of Structures and Solvent Properties of Ionic Liquids
Settore scientifico disciplinare
CHIM/06
Corso di studi
SCIENZA DEL FARMACO E DELLE SOSTANZE BIOATTIVE
Commissione
Relatore Prof.ssa Chiappe, Cinzia
Parole chiave
  • Kinetics
  • Ionic Liquids
  • Diels Alder
  • QSPR
Data inizio appello
05/04/2008;
Consultabilità
completa
Riassunto analitico
The aim of the thesis was to find out a correlation between the structural<br>properties of ionic liquids and their influence on organic reactivity.<br>Kinetic studies were performed on nucleophilic substitutions (Menschutkin<br>reaction and dediazonation, Chapter 1) and Diels-Alder reactions (Chapter<br>2). Data obtained, together with ab-initio calculations, confirm an active<br>role of the hydrogen bond interaction between ionic liquid and substrates/<br>activated complex in the influence of the reactivity.<br>In the dediazonation reactions, competition between the scarce nucleophilic<br>[Tf2N]? anion and bromide, surprisingly bears to the formation of<br>the incorporating products with [Tf2N]? only (section 1.2.2). ESI-MS experiments<br>on pure and mixed ionic liquids were performed in order to understand<br>the inner interactions responsible for this peculiar behaviour (section 1.2.3).<br>In order to better elucidate the structural features responsible of the<br>physical properties of ionic liquids, two computer aided approaches were<br>used in this thesis: prediction of the melting point of a class of pyridinium<br>substituted ionic liquids using a recursive neural network model (Chapter 3)<br>and calculation of the physical properties of [bmim][PF6] and [bmim][BF4]<br>through molecular dynamic simulations (Chapter 4).
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