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Experimental and Theoretical Studies of Intra- and Intermolecular Interactions in Some New Re(I)-Tricarbonyl Complexes

Forooghi, Kimia | 2020

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  1. Type of Document: M.Sc. Thesis
  2. Language: Farsi
  3. Document No: 54156 (03)
  4. University: Sharif University of Technology
  5. Department: Chemistry
  6. Advisor(s): Kia, Reza
  7. Abstract:
  8. In this study, several new complexes of [Re(CO3)(DAB)X] (X= OTf, H2O) were synthesized. These complexes have a distorted octahedral arrangement, in which three carbonyl groups in facial geometry, a bidentate ligand of type 1,4- diazabutadiene (DAB) having different substitutions at the nitrogen position, and a trifluoromethanesulfonate ligand (OTf) or water, have been coordinated to the rhenium metal center. These complexes include [Re(CO)3(2,4-Me2DAB)(OTf)] (1), [Re(CO)3(2,4,6-Me3DAB)(H2O)]OTf (2), [Re(CO)3(2,6-isoDAB)(OTf)] (3) & [Re(CO)3(2,4-Me2DAB(Me))(H2O)]OTf (4). In order to characterize the geometric arrangement of these compounds, different kinds of spectroscopy methods include FT-IR, 1H-NMR and 19F-NMR were used. Their solid state structure was determined by single-crystal X-ray diffraction technique. To further study the intra- and intermolecular interactions present in the crystal Structure of these compounds, NCI and QTAIM analyses were used. The results showed the presence of weak noncovalent interactions in the complexes, called n→π* interaction, which are ubiquitous and can affect the internal geometry and also the final conformation of the complexes
  9. Keywords:
  10. Rhenium (I)Tricarbonyl ; Theoretical Studies ; Intermolecular Interactions ; Intramolecular Interactions ; Diazabutadienl-1,4 Ligands (DAB) ; Structural Chemistry

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