Synthesis, Characterization, Structure Determination and Theoretical Studies of Some New Dimethylglyoxime Cobalt (ΙII) Complexes

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Batmanghelich, Shiva | 2018

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Type of Document: M.Sc. Thesis
Language: Farsi
Document No: 51366 (03)
University: Sharif University of Technology
Department: Chemistry Science
Advisor(s): Kia, Reza
Abstract:
In this study, a number of complex cobaloxim complexes [Co(DMG)2LX] in which L= 4-MePy, 3-MePy, 4-bzPy, 3-CNPy, 4-CNPy, tBuPy, styPy, NaphPy synthesized and their structure studied. These complexes were identified by FT-IR and 1H NMR methods as well as their solid state structure studied by X-ray crystallography of single crystals. Gaussian 09 software was used to optimize the geometric structure and obtain the vibrational frequency of cobalt complexes. Charge decomposition Analysis (CDA) and molecular orbital studies were performed using the AOMix 6.88 software. Also, the characterization of σ-donating and П-acceptoring of pyridine ligands in these complexes was investigated using theoretical studies. Quantitative analysis of fragmentation provides a better understanding of the nature of the chemical bond in the complexes. Also, using these theoretical methods, theoretical studies concerning the production of hydrogen in these complexes were studied in confirmation of experimental methods
Keywords:
Theoretical Studies ; X Ray Diffraction ; Cobaloxime Complexe ; Pyridine Ligands

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