تحضير دقائق مغناطيسيه متناهيه الصغر (نانو) ودراسة تقييدها لانزيم الزانثين اوكسيديز == Prepared of Magnetic Nanoparticles And Study The Immobilized For Xanthine Oxidase
Author name:
مصطفى محمد كريم
Supervisor name:
حسين كاظم الحكيم
General topic:
Chemistry
Specific topic:
Chemistry
Degree:
Master
University:
University of Kufa - College Of Science - Chemistry Department
Language:
English
University location:
Najaf
First pages:
25T1480 - p.pdf
Abstract:
The purpose of this thesis is to report quantum chemical investigations into a series of problems related to contemporary organometallic chemistry. In recent years density functional approaches have become the most commonly used theoretical methodology in organometallic chemistry. Alongside these developments, a number of new tools for analyzing electronic structure such as topological analysis of electron density (Atoms in Molecules theory) have emerged. As a result, theory is now in a position to compute ab initio many of the experimental observables that underpin modern organometallic chemistry.The bonding in the Triosmium carbonyl cluster 1 [Os3(? - H)(? - ?2 - dpa - N,N)(CO)10] and Triosmium carbonyl cluster 2 [Os3( ? - H)2(NHC)(CO)9] are explored using the Quantum Theory of Atoms - in - Molecules (QTAIM). The metal - metal and metal - ligand bond critical points properties ?(r), ?2?(r), H(r), G(r), V(r) and ellipticity, and also the bond delocalization indices ?(A, B), are correlated with the data from previous studies of the organometallic systems. These results have allowed a comparison between topological properties of different atom - atom interactions. In the core of dihydride triosmium cluster 2, Os3H2 part, the topological data recognizes the existence of a bond path in the dihydride bridged Os atoms, Os(1) - Os(3) edges, whereas in monohydride triosmium cluster 1 there is no direct bond path has been found for the interaction between the hydride bridged Os atoms, although a non - negligible delocalization index ?(Os(1)...Os(2)) has been obtained for this non - bonding interaction. A multicenter 4c - 4e interaction is proposed to exist in the core part, Os3H, in cluster 1 and bridged part, Os(1) - H(1) - Os(3) - (H2) in cluster 2. In addition, an interaction of 5c - 5e type is proposed to exist in the core part, Os3H2. All topological parameters calculated for the Os - N and Os - C bonds between the osmium atoms and the pyridyl and NHC ligands in compound 1 and 2, respectively, are similar, and they confirm that these interactions are pure ? bond. The analysis of the topological parameters of the NHC and pyridyl ligands bonds confirm the existence of ? - electron delocalization within the six - membered ring of pyridyl ligand and hindered ? - electron delocalization within the five - membered ring of NHC ligand with some double - bond character in the interaction of the carbine C atom with the adjacent N atoms.
