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التراكيب الالكتروني بعض المعقدات المعدنية المختارة
Author name:
فائق عبد الله محمد التميمي
Supervisor name:
حامد ابراهيم عبود محمد التميمي
General topic:
Physics
Specific topic:
Electronics Physics
Degree:
Doctorate
University:
University of Babylon - College Of Science - Physics Department
Language:
English
University location:
Babylon
First pages:
26T1858 - p.pdf
Abstract:
The aim of the present work entitled " Electronic Structure of SomeSelected Metal Complexes " is to present a theoretical study based on thehybrid function of three parameters Lee - Yang - Parr B3LYP of the densityfunctional theory DFT quantum mechanical approach together with theStuttgart Dresden triple zeta SDD basis sets. All calculations are carried outby employing the used method at the Gaussian 09 package of programs.The studied metal complexes are twenty four divided into three groups : Platinum metal complexes, Vanadium metal complexes and Aluminummetal complexes. The electronic structure of the complexes includes thestructural, electronic, spectroscopic and excitation states properties.The results show that the SDD basis sets are efficient stronglysuggested for heavy metals and give good relax for the structures of thestudied metal complexes, where the geometrical parameters for cis - platinare in a good agreement with experimental results. Cis - platin has a largeabsolute value of chemical potential with low value of electrophilic index.Cis - platin has high ability to chemically interact with big molecules and ittakes place either in a clinical use or under clinical trials. Some platinummetal complexes and compounds have high symmetric distribution ofelectron density and electrostatic potential and others make variousbehaviors for electron transfer. Platinum metal complex isomers have thesame behavior of platinum centered compounds such as carboplatine andoxaliplatin used as drugs in clinical uses, where the ammine or bidentateammine ligands and either chlorides or carboxylate are leaving groups.The platinum metal complexes have high ability to interact with largemolecules due to their symmetric in the space and to participate either inclinical use or under clinical trials as agents. All platinum metal complexcompounds have electrophilic index greater than that for cis - platin and theyIIare soft compounds, they can easily interact with big soft molecules suchas enzymes or DeoxyriboNucleic Acid DNA.The results state that the vanadium metal complexes have low LUMOHOMOenergy gap and they are more biological activity. Moreover, theoxygen and chlorine atoms in vanadium metal complexes have an ability tointeract with the receptor reactive sites. The results of quantum chemicalparameters indicate that the vanadium metal complexes are soft and caneasily interact with enzymes. The results of nuclear magnetic resonancecalculations illustrate the central vanadium metal ion in all complexes thathave the lowest value of magnetic shielding and chlorine atoms whosemagnetic shielding values depend on the coordination for each complex.The molecular polarizability calculations showed that the vanadium metalcomplexes have chemical activity and high ability to interact with speciesespecially the enzymes in which they are soft big molecules. For aluminum metal complexes, the results reinforce that they have various electronic applications with different LUMO - HOMO energy gaps.The differences of the HOMOs and LUMOs energies distribution make the aluminum metal complexes to have chemical reactivity as Ziegler - Natta catalysts in the chemical applications such as polymerization processes.The results also prove that the electron density distribution is made from the aluminum metal complexes to have low electrophilic index in which they play a significant role as catalysts in many chemical reactions especially the polymerization processes.
