الصفحات الاولى:

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

اسم المؤلف: الاء فاضل سليمان داود

اسم المشرف: عصام عبد الكريم عبد اللطيف عمار هاني الدجيلي

الموضوع العام: علوم الكيمياء

السنة: 2014

الموضوع الدقيق: الكيمياء

الدرجة: ماجستير

الجامعة: جامعة بغداد

اللغة: الانكليزية

مكان الجامعة: بغداد

الصفحات الاولى:

المستخلص: 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.

اسم المؤلف: بشير كاظم خرميط

اسم المشرف: عبد الكريم عبد الرزاق القزاز

الموضوع العام: علوم الحياة

السنة: 2014

الموضوع الدقيق: التقنيات الاحيائية

الدرجة: ماجستير

الجامعة: جامعة بغداد - كلية العلوم - قسم التقانة الاحيائية

اللغة: الانكليزية

مكان الجامعة: بغداد

الصفحات الاولى:

المستخلص: ان اضطرابات طيف التوحد هي مجموعة من الظروف التي تتميز بضعف في التواصل الاجتماعي ونمطية في السلوك. يختلف الاشخاص المتوحدين اختلافا كبيرا في التطور المعرفي والتي يمكن ان تتراوح من فوق المتوسط الى العجز في التفكير. رغم ان اضطرابات طيف التوحد هي تورث بشكل كبي | The autism spectrum disorders (ASDs) are a group of conditions characterized by impairments in reciprocal social interaction and communication, and the presence of restricted and repetitive behaviors. Individuals with an ASD vary greatly in cognitive development, which can range from above average to intellectual disability (ID). While ASDs are known to be highly heritable (~90%), the underlying genetic determinants are still largely unknown. The research studies correlate between Contactin - associated Protein - Like 2 (CNTNAP2), Interleukin - 1 Receptor Accessory Protein - Like1 (IL1RAPL1) genes and ASDs. This study includes forty autistic patients and forty non autistic children as control groups (twenty unaffected sibling and twenty unrelated children). The age of autistic and non autistic children was ranged from 3 to 10 years. Blood samples of autistic patients were collected from Rahman specialist centre for the care and service autistic children in Baghdad. DNA was extracted from blood samples for molecular detection of CNTNAP2 and IL1RAPL1 mutations associated with ASDs by the use Polymerase Chain Reaction (PCR) technique and sequence analysis. PCR reaction was performed to amplify exons (14, 17 and 20) of CNTNAP2 gene that encode to CASPR2, a member of the neurexin family which functions in the nervous system as cell adhesion molecules and receptors. The PCR results revealed that identical bands related to the CNTNAP2 exons were present in all samples. Therefore, five samples (four from autistic patients and one from control sibling) were selected for genotype analysis of CNTNAP2 exons (14, 17 and 20) by direct sequencing. Genotype analysis revealed that there were no any variants in CNTNAP2 exons, but it shows that four different mutations were identified in non coding region (introns) of the CNTNAP2 gene. These mutations were seen only in autistic patients but absent in control sample. Three of these mutations are single nucleotide polymorphisms (SNPs) (rs3779031 A/G in 2118282 position, rs3779032 A/C in 2118436 position and T/G in 2117905 position). The other mutations were deletion in one nucleotide (Del A/ - in 2117901 position). SNP rs3779032 A/C are located at intron 21 while other mutations are located at intron 19. The current study showed that two common SNPs (rs3779031 and rs3779032) in CNTNAP2 were strongly associated with ASDs, where the frequencies of these SNPs were relatively high. SNP rs3779031 identified in two autistic patients while rs3779032 identified in three autistic patients from four unrelated families with ASDs. PCR reaction also was performed to amplify exons (3, 4, 5, 6, 7, 8 and 9) of IL1RAPL1, a gene implicated in calcium - regulated vesicle release and dendrite differentiation. The PCR results show a large intrgenic deletion (Deletion of exons 3 and 4) in six autistic patients, two of these patients were twin. This deletion may be incomplete penetrance due to phenotypic heterogeneity of these patients. This study provides evidence of the role of genetic factors in the etiology of ASD and the important CNTNAP2 and IL1RAPL1 genes mutation of pathogencity ASDs.