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العنوان
Structural theoretical and biological studies on some complexes of N O S donating ligands /
المؤلف
Sheta, Reham Mohamed El-Morshedy Mohamed.
هيئة الاعداد
مشرف / ريهـام محمد المرشدي محمد شتا
مشرف / جابر محمد ابوالريش
مشرف / محمد محمود محمد ابوالذهب
مناقش / جابر محمد ابوالريش
الموضوع
Chemistry, Inorganic. Chemistry.
تاريخ النشر
2018.
عدد الصفحات
216 p. :
اللغة
الإنجليزية
الدرجة
الدكتوراه
التخصص
Inorganic Chemistry
تاريخ الإجازة
1/1/2018
مكان الإجازة
جامعة المنصورة - كلية العلوم - الكيمياء غير العضوية
الفهرس
Only 14 pages are availabe for public view

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Abstract

The main aim of the present thesis is focused on the preparation and characterization employing elemental analyses, thermal (TG and DrTG), spectral (IR, UV-Visible, 1H NMR and 13C NMR) and magnetic measurements of new complexes of 2,2’-(2-benzylmalonyl)bis(N-phenylhydrazine-1-carbothioamide) (H4BPCT), 2,2’-(2-benzylmalonyl)bis(N-phenylhydrazine-1-carboxamide) (H4BPCO) and N,N’-(2,2’-(2-benzylmalonyl)bis(hydrazine-1-carbonothioyl))dibenzamide (H4BPCD) with Cu(II), Cr(II), Co(II), Ni(II), Mn(II), Cd(II), Fe(III), Hg(II), Zn(II) and U(VI) metal ions. Also, theoretical studies and biological activity studies were carried out. A brief description of the overall work in this thesis can be summarized as follow: •Chapter one displays different publications concerning the complexation of dihydrazides with a great attention to the compounds similar to that investigated and their biological activities. •The second chapter covers the experimental part and illustrates the experiments used in this work. It includes a list of programs along with the theoretical studies and instrumentation. The preparation of the ligand and its metal complexes were discussed. In addition, this chapter includes the recommended procedures for the DNA binding minimum inhibitory concentration and in vitro determination of SOD-like activity of the prepared compounds. • Chapter three deals with the results and discussion which are summarized to give the following information: 1- The proposed chemical formulae of the ligands and their metal complexes are in good agreement with the stoichiometries concluded from their analytical data of carbon, hydrogen, nitrogen, chloride and metal contents. 2-Most of complexes have high melting points (>300˚C) and insoluble in most organic solvents. 3-The coordination sites of the ligand, the nature of metal-ligand bonds, the nature of the acetate groups and the existence of the solvated molecules have been elucidated using IR spectra. Different modes of chelation for the investigated ligands are suggested based on careful comparison between the spectra of the ligands and their corresponding complexes. The data obtained are summarized as: 4- Detailed thermal analysis for the prepared complexes was performed in the temperature range 30-700 or 800˚C. The thermograms show the decomposition steps after which a constant weight is observed corresponding to the remaining part of the complex. 5- In order to assess the influence of the structural properties of the ligands and the type of the metal on thermal behavior of the complexes, the order (n) and the heat of activation (Ea) of the various decomposition stages are determined from the TG and DTG using the Coats-Redfern, Horowitz-Metzger and Broido methods. This section includes also the determination of the thermodynamic parameters of activation (ΔH*, ΔS* and ΔG*) which can be calculated by Erving equation. 6-Theoretical studies such as IR for the three ligands and most of their possible forms, a comparison of the experimental and theoretical IR spectra was considered. In addition of bond lengths and angles, global reactivity descriptors, energy components (kcal/mol), molecular electrostatic potential (MEP) and binding energy for most of the titled compounds. Moreover, molecular docking were carried out for H4BPCD and its Cr(III) and Mn(II) complexes. The final part in this chapter deals with the DNA binding, minimum inhibitory concentration and in vitro determination of SOD-like activity were tested for all ligands and most of their complexes.