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, Ph.D. Dissertation Sharif University of Technology ; Fattahi, Alireza (Supervisor) ; Mahmoodi Hashemi, Mohammad (Supervisor)
Abstract
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...
Cataloging briefTheoretical 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, Ph.D. Dissertation Sharif University of Technology ; Fattahi, Alireza (Supervisor) ; Mahmoodi Hashemi, Mohammad (Supervisor)
Abstract
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...
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