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تاثير الصفائح النانوية على الخواص الفيزيائية والكهربائية لبعض المركبات البلورية السائلة == Effect of Nanosheets On The Physical And Electrical Properties of Some Liquid Crystalline Compounds
Author name:
الاء فاضل سليمان داود
Supervisor name:
عصام عبد الكريم عبد اللطيف | عمار هاني الدجيلي
General topic:
Chemistry
Specific topic:
Chemistry
Degree:
Master
University:
University of Baghdad - College Of Science - Chemistry Department
Language:
English
University location:
Baghdad
First pages:
25T1432 - p.pdf
Abstract:
هذه الاطروحة تمثل سلسلة من دراسات الكم من خلال التركيب الالكتروني للانظمة العضوية الفلزية. تتضمن نتائج الفصول خلاصة عمل تعود لكيمياء الروثينيوم (الفصل الثاني) واستخدام النظريات لتساعدنا على التشخيص التركيبي من خلال اجهزة الطيف الحاسوبية (الفصل الثالث والر | This thesis presents a series of quantum chemical studies into the electronic structure of organometallic systems. All of the results chapters are self - contained, summarising work related to Ruthenium chemistry (Chapter 2) and the use of theory to aid structural identification through computation of spectroscopic parameters (Chapters 3 and 4). Chapter 5 relates to distinct work done concerning to the Topological Analysis of the Electron Density in the dihydried Triruthenium Cluster, but the focus on the question of dihydried triruthenium motif represents a close link to the material covered in Chapters 3 and 4. In Chapter 2, Density Functional Theory (DFT) is used to probe the structures of triruthenium clusters Ru3(CO)12. The researcher shed light on the equilibrium geometries and the best function (PBE1PBE) and basis set (SDD Ru/ SVP on (C, O)) can be used. On the basis of that, the global minimum found for Ru3(CO)12 is an unbridged (1D3) structure. In Chapter 3, DFT with PBE1PBE functional and (SDD Ru/ IGLOIII, TZVP P, H/ SVP on (C, O)) basis sets have been used to identify structures of species observed in hydrogenation reactions of alkynes using catalysts based on Ru3 clusters. The identification of the hydride intermediates observed by NMR spectroscopy is ambiguous, and is generally based only on 1H NMR and JP - H coupling constants for hydrides attached to the ruthenium metal centres. Our calculations propose that the experimentally observed species A and B do not contain the Ru3(? - H)(H) motif, as proposed by Duckett group but have Ru3(? - H)2. In Chapter 4, these studies were extended to the analogous dihydride triruthenium monodentate and bidentate phosphines. By computing energies, 1H chemical shifts, we propose that the experimentally observed species A1 and B1 do not contain the Ru(µ - H)(H) motif, as proposed by Duckett and co - workers, but rather the dibridging Ru(µ - H)2 structures common to A2 and B2. In addition, the results confirm that our methodology is able to model the environment of a terminal hydride correctly.Finally, Chapter 5 describes the Quantum Aim (QTAIM) topological analysis of the electron density in the Picolyl N - Heterocyclic Carbene Triruthenium cluster [Ru3(? - H)2(?3 - ?3C2,NHCpyCH2ImMe)(CO)8] (3 - methylimidazol - 2 - ylidene). However, this cluster has been chosen since, firstly, has Ru3(? - H)2 motif similar to triruthenium core proposed in chapters 3 and 4 , secondly, this particular cluster contains one hydride - unbridged and two hydride bridged Ru - Ru edges and a face - capping ligands with different types of Ru - C and Ru - N bonds , this allowing interesting comparisons between the topological properties of related but different atom - atom interactions, within the same molecule.
