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, N 2 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 C 8 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- b 3 -peptides). In the light of this, we were able to explain why aza- b 3 -peptides develop a different H-bond network in comparison to their isosteric b 3 -peptide analogues (an extension of the b -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-NO 2 , 4-NO , 4-CN, 4-CF 3 , 4-F, 4-Cl, 4-H, 4-CH 3 and 4-NH 2 ) 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.
