In the experimental section of this thesis, nanosphere fibrous KCC-1 silica was synthesized and functionalized with propylsulfonic acid groups and aluminium. KCC-1 applied as proficient and reusable catalyst for production of 5-hydroxymethylfurfural (HMF) from dehydration of fructose and glucose using DMSO as the solvent. The functionalized catalyst was characterized by SEM, TEM, BET, XRD, EDX, elemental mapping, ICP and FT-IR spectroscopy techniques. The effect of various factors such as reaction time, catalyst weight, different solvents and temperature on formation of HMF has been investigated. The catalyst was simply reusable and offer environmentally friendly process for heterogeneous catalytic manufacture of 5-HMF. In theory research the interaction of alkaline earth metal cations with cyclic peptides containing 3 or 4 alanine molecules was investigated by density functional thery (DFT). The optimized structures, binding energies, and various thermodynamic parameters of free ligands and related metal cation complexes were determined. The order of strength of interaction energies was found as Be 2+ Mg 2+ Ca 2+ Sr 2+ Ba 2+ . In addition, it was found that the larger cavity CycAla4 ligand, can hold the alkaline metal cations better than CycAla3 molecule when the same metal cation is in the structure of complex. Also the inclusion complexes of leucine as the guest and a series of cyclic peptides with four to nine alanine as building block (host molecules) were investigated by M062X level of theory. The results indicated that the most stable aggregate is formed between CycAla9 and R and S -leucine enantiomers and CycAla4 have the least interaction with R and S -leucine enantiomers. Gemetrical changes of leucine due to complexation and hydrogen bonding were considered. The NBO calculations for analyzing the nature of the inter-molecular hydrogen bonds were performed.
