پديد آورنده :
راستي، الهام
عنوان :
سنتز و بررسي نانو ساختارهاي آلومينا، مطالعات محاسباتي NMR هيدرازينوترن ها و تاتومري تري آزول ها
محل تحصيل :
اصفهان: دانشگاه صنعتي اصفهان، دانشكده شيمي
صفحه شمار :
سيزده،141ص.: مصور،جدول،نمودار
يادداشت :
ص.ع.به فارسي و انگليسي
استاد راهنما :
عبدالحسين دباغ
استاد مشاور :
فتح اله كريم زاده، عليرضا نجفي چرمهيني
توصيفگر ها :
آلانين , پيوند هيدروژني , شيمي كوانتومي
تاريخ نمايه سازي :
2/3/90
استاد داور :
مجيد مير محمدصادقي، حسن سبزيان،كيقباد شمس، امير عبدالملكي
كد ايرانداك :
ID365 دكتري
چكيده فارسي :
به فارسي و انگليسي: قابل رويت در نسخه ديجيتالي
چكيده انگليسي :
Synthesis and Investigation of Alumina Nanostructures Theoretical NMR Studies of Hydrazinoturns and Tautomerism of Triazoles Elham Rasti e rasti@ch iut ac ir March 2011 Department of Chemistry Isfahan University of Technology Isfahan 84156 83111 Iran Degree Ph D Language Farsi Dabbagh H A dabbagh@cc iut ac ir Abstract Boehmite and alumina nanostructures were prepared using a simple green sol gel process in the presence of alanine in water medium at room temperature The uncalcined dried at 120 C and the calcined materials at 500 600 and 700 C for 4h were characterized using XRD TEM SEM N2 physisoprion and TGA Nanorod aluminas with a possible hexagonal symmetry high surface area and relatively narrow pore size distribution were obtained The surface area was enhanced and crystallization was retarded as the alanine content increased The morphologies of the nanoparticles and nanorods were revealed by a transmission electron microscope TEM In the second part we studied the DFT B3LYP and HF at 6 31 G 6 31 G levels of theory in order to throw light on the conformation structure intramolecular hydrogen bond network as well as proton and nitrogen NMR GIAO method of a series of model primary amides in the gas phase and or in solution chloroform methanol water dimethyl sulfoxide and heptane In this manner it was possible to show that the amidic group of these model compounds acts as the H bond donor and interacts with two different H bond acceptors thus stabilizing the C8 pseudocycle The study was conducted to gain a better understanding of the conformation both experimentally and theoretically adopted by hydrazino acetamides model compounds for aza 3 peptides In the light of this we were able to explain why aza 3 peptides develop a different H bond network in comparison to their isosteric 3 peptide analogues an extension of the peptide concept In the last part computational calculations at HF B3LYP and MP2 methods using 6 311 G basis set were employed in the study of the predominant tautomeric forms of N1 H N2 H and N3 H triazole derivatives 4 NO2 4 NO 4 CN 4 CF3 4 F 4 Cl 4 H 4 CH3 and 4 NH2 in the gas phase and in solution using Polarizable Continuum Model PCM model For all derivatives in the gas phase and solution N2 H forms was found to be more stable Tautomerization the preferred microsolvated structures and variation of dipole moment of all triazoles were investigated in the presence of water molecule The HF 6 311 G level was employed to evaluate the hydrogen bonding between tautomers of triazole and water Key Words Alumina Alanine Nanorod Hydrogen bond Hydrazinoturn NBO analysis Triazole Solvent effect
استاد راهنما :
عبدالحسين دباغ
استاد مشاور :
فتح اله كريم زاده، عليرضا نجفي چرمهيني
استاد داور :
مجيد مير محمدصادقي، حسن سبزيان،كيقباد شمس، امير عبدالملكي
