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Crystal Engineering and Interaction Energy Calculation of Some New Rhenium(I) Tricarbonyl Complexes Bearing Bidentate NN-donor Ligand: Transmetallation of Rhenium(I) Tricarbonyl and Copper(I) Iodide

Mahmoudi, Soheil | 2019

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  1. Type of Document: M.Sc. Thesis
  2. Language: Farsi
  3. Document No: 51773 (03)
  4. University: Sharif University of Technology
  5. Department: Chemistry
  6. Advisor(s): Kia, Reza
  7. Abstract:
  8. In this research, synthesis, structural and theoretical studies of rhnium(I) tricarbonyl complexes with general formula, fac-[Re(CO)3(NN)X] in which NN´ is chelating bidentate diimine ligand and X = Cl, Br, and OCOCF3 ligands were studied. The synthesized complexes were characterized by 1H-NMR and FTIR spectroscopic methods and their solid state structures were determined by X-ray diffraction analysis. Then, the reaction of the synthesized rhenium complexes were studied by copper(I) iodide. Crystal structure determination by single-crystal X-ray diffraction allows us to fully examine the intramolecular and intermolecular interactions. We also investigated the energy of different interactions. Since metal-bound halogens and metal-bound carbonyl groups are present in these complexes, we are expecting the halogen bonding interactions. On the other hand, the presence of nitrile functional groups in the synthesized complexes increases the possibility of the nitrogen and halogen interactions. Therefore, due to the diversity of functional groups in the synthesized complexes, supramolecular interactions were investigated and energy interactions of these units were determined.
    Geometric structures of the complexes in gas phase were optimized by Gaussian software and optimized data were compared with experimental results. In order to calculate the energy of the interaction in solid state, the dimeric unit of interacting complexes were selected according to their interactions, and the energy of these interactions were calculated to determine the effect of the functional groups in the interacting units
  9. Keywords:
  10. Crystal Engineering ; Rhenium (I) Tricarbonyl ; Interactions Energy ; Halogen Bonding

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