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The Study of Noncovalent Interactions in Several Rhenium Tricarbonyl Complexes Bearing Nitrogen Containing Ligands

Shojaei Khalilabad, Hadis | 2023

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  1. Type of Document: M.Sc. Thesis
  2. Language: Farsi
  3. Document No: 56809 (03)
  4. University: Sharif University of Technology
  5. Department: Chemistry
  6. Advisor(s): Kia, Reza
  7. Abstract:
  8. In this study, synthesis structural and theoretical studies of four rhenium tricarbonyl complexes with 3-cyanobenzaldimino ethylenediamine (3CNbzen) and 2,3,6,7-tetraphenyl-1,4,5,8-tetraazaphenantherene (Ph4TAP) were investigated. The synthesized complexes were characterized by spectroscopic methods and their solid-state structure were determined by single-crystal X-ray diffraction analysis. Using single-crystal X-ray diffraction structure, the intra- and intermolecular interactions of the complexes and their dimers resulted from X-ray Cartesian coordinates were investigated. Furthermore, computational approaches were carried out to confirm the existence of the intra- and intermolecular interactions using quantum theory of atoms in molecules by Multiwfn software and non-covalent interaction index. The charge decomposition analysis (CDA) of the dimers of the complexes by considering their non-covalent interactions were studied and the resulted interaction energy were decomposed to Pauli repulsion energy, electrostatic energy, orbital interaction energy, and dispersion energy terms. Computational approaches confirmed the existence of the non-covalent interactions in the complexes and their related dimers
  9. Keywords:
  10. X Ray Diffraction ; Intramolecular Interactions ; Intermolecular Interactions ; Rhenium (I)Tricarbonyl ; Charge Decomposition Analysis ; Noncovalent Interactions

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