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Theoretical Investigation of Basicity and Proton Transfer Energy of Protic Energetic Ionic Liquids in the Gas Phase and in Solution

Mahmoudi, Masoumeh | 2019

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  1. Type of Document: M.Sc. Thesis
  2. Language: Farsi
  3. Document No: 51801 (03)
  4. University: Sharif University of Technology
  5. Department: Chemistry
  6. Advisor(s): Rahman Setayesh, Shahrbanoo
  7. Abstract:
  8. The use of energetic ionic liquids as hypergolic fuels, has low toxicity and environmental risk relative the hypergolic fuels such as the hydrazine. In this research by using Gauss view and Gaussian softwares and density functional theory and MP2 methods at the level of B3LYP/6-311G(d,p), the proton transfer from the cations to anions for a set of hypergolic ionic liquids in the gas and solution phases were studied. The most stable configuration of cations and anions are determined. The interaction energies of the selected cations and anions, proton affinities and basicity properties of these hypergolic anions are calculated. The result represents that the lower proton affinity and basicity belong to higher hypergolic anions. The computation of molecular electrostatic potential (MEP) and the extent of chrge on atoms in anions indicated that the atom which proton transfer is occurred. Analysis of HOMO and LUMO, band gap, hardness and softness showed that hard anions with high band gap are more hypergolic. The calculation of NBO, the proton transfer energies from the cations to anions and ionization potential energies for anions in hypergolic ionic liquids are performed. Also the calculation indicated that the addition of B9H14 anion and solvent to hypergolic ionic liquids causes the ionic liquids be more hopergolic
  9. Keywords:
  10. Hypergolic Ionic Liquids ; Proton Affinity ; Density Functional Theory (DFT) ; Gas Phases

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