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Digital archive of theses discussed at the University of Pisa

 

Thesis etd-05172023-093943


Thesis type
Tesi di dottorato di ricerca
Author
CARDOSO GOMES, GUELBER
URN
etd-05172023-093943
Thesis title
COMPUTATIONAL STUDY OF IONIC LIQUIDS BASED ON IMIDAZOLE
Academic discipline
CHIM/02
Course of study
SCIENZA DEL FARMACO E DELLE SOSTANZE BIOATTIVE
Supervisors
tutor Prof. Pomelli, Christian Silvio
Keywords
  • computational chemistry
  • DFT
  • DFTB
  • ionic liquids
  • OPLS-AA
Graduation session start date
23/05/2023
Availability
Withheld
Release date
23/05/2026
Summary
Ionic liquids (IL) are a class of solvents that presents a melting point below 100 °C, additionally formed by at least one pair of a cation and an anion that present a high variety of application due to the interesting proprieties for many fields of research and industry. To study this group of compounds, the computational method is a powerful tool for the study and understanding of IL. In this work, we study the IL made with the imidazolium group as the cation and the Bromide and tungstate as anions. We use different computational methods and technics to determine the stability and the best conformation for this IL using the semi-empirical and classical methodology. This study observes that the IL made with the tungstate anion presents higher stability, better conformation, and lower energy when compared with the bromide anion because of the charge distribution and the anion size. Was also observed that the orientation of the imidazolium group also has a major influence on the stability of the compound.
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