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Theoretical Investigation of the Structural and Electronic Properties of Ionic Liquids and Their Adsorption on Graphene and Boron-Nitride Surfaces; Synthesis of α-Aminophosphonates Using Fe3O4 Magnetic Nanoparticles

Shakourian-Fard Jahromi, Mehdi | 2014

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  1. Type of Document: Ph.D. Dissertation
  2. Language: Farsi
  3. Document No: 45978 (03)
  4. University: Sharif University of Technology
  5. Department: Chemistry
  6. Advisor(s): Fattahi, Alireza; Mahmoodi Hashemi, Mohammad
  7. Abstract:
  8. This thesis is divided into three parts: In part I, structure and electronic properties of ionic liquids based on N7, N9-dimethylguaninium cation and α-amino acid (Gly, His, Phe, Try, and Tyr) anions and also ionic liquids based on 1-ethyl-3-methylimidazolium [emim]+ cation and alkyl-trifluoroborate ([RBF3]-, R=n-CmH2m+1 (m=1-5)) anions were discussed at the DFT(B3LYP)/6-311++G(d,p) level of theory. Then, the effect of chain length in anion on the nature and strength of interaction between cation and anion was investigated. Our results indicated that interaction energy values decrease with the increase in side chain size in anion. NBO and QTAIM results indicated that the interaction in these ionic liquids is electrostatic and partly covalent in the nature. In part II, the interaction of various ionic liquids with graphene hydrophobic surface and boron-nitride hydrophilic surface was considered at the M06-2X/cc-pVDZ level of theory. Our results indicated that the adsorption behavior of ionic liquids on the h-BN surface is different from that of ionic liquids on the graphene surface. Moreover, the difference in the surface polarity makes different effects on the arrangement of ionic liquids on these surfaces, the direction and amount of charge transfer (CT) between ionic liquid and surfaces, HOMO−LUMO energy band gap of ionic liquids, orbital energy and density of states of ionic liquids, and hydrogen bond strength between cation and anion. It is worth mentioning that the performed investigations in this part have been done during the period of sabbatical leave in America. In Part III, magnetic nanoparticles of iron oxide were synthesized by co-precipitation method and then, the anchoring of sulfonic acid groups on iron oxide nanoparticles was done by their connection to 2-methylimidazole anchored on the surface. The synthesized compound was used as a heterogeneous acid catalyst for the synthesis of α-aminophosphonates. The structure of synthesized catalyst was characterized using techniques such as transmission electron microscopy (TEM), scanning electron microscope (SEM), fourier transform infrared spectroscopy (FTIR), and CHNS elemental analysis
  9. Keywords:
  10. Ionic Liquids ; Graphene ; Iron Oxide Nanoparticles ; Alpha Amino Phosphonats ; Boron - Nitride ; Bronsted Acid

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