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Synthesis, Characterization, Structural and Theoretical Studies of Some New Homoleptic and Heteroleptic Diiminic and Diphosphine Copper(I) Complexes

Heshmatnia, Faranak | 2017

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  1. Type of Document: M.Sc. Thesis
  2. Language: Farsi
  3. Document No: 51332 (03)
  4. University: Sharif University of Technology
  5. Department: Chemistry
  6. Advisor(s): Kia, Reza
  7. Abstract:
  8. In this study first some new diimine ligands were synthesized, then mononuclear and binuclear Cu(I) complexes with starting matrials, [Cu(NCCH3)4]X (X= PF6, ClO4) or CuI, and the synthesized diimine ligands and phosphinic (POP) ligand were prepared. These complexes were characterized using 1HNMR, 31P{1H}NMR, and FT-IR spectroscopic methods and their solid state structure were determined by single crystal X-ray diffraction. Inspection of the solid-state structurs, showed variety of the stabilizing interactions shuch as NO2•••NO2, π•••π, C─H•••π, and NO2•••π. Density functional theory (DFT) was used for geometry optimization of the singlet states in gas phase and the electronic structure calculations. The molecular orbital studies by AOMix 6.88 software revealed the nature of the composition of the molecular orbitals of the complexes based on the fragments analysis. The charge decomposition analyses for [Cu(2NO2L)2]ClO4 revealed charge donation and back-donation character of diiminic ligands. For the complex [Cu(2NO2L)2]ClO4, the NCI analysis was performed to investigate the character of non-covalent interactions, the interaction of which between the iminic hydrogens and the copper center, and only two hydrogens show this interaction
  9. Keywords:
  10. X Ray Diffraction ; Binucleating Complex ; Copper (I) Complexes ; Diimine Ligand ; Diphosphine Ligand

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