Experımental And Theoretıcal Investıgatıons On Structural And Physıcal Propertıes Of Several Lıgand Compounds Used In Drug Desıgn By Usıng Molecular Vıbratıonal Spectroscopy

Thesis Type: Doctorate

Institution Of The Thesis: Gazi Üniversitesi, Fen Bilimleri Enstitüsü, Turkey

Approval Date: 2016




In this study, we have aimed to synthesis of silver nitrate and silver perchlorate compounds, which are supposed to show antibacterial and antiseptic properties, of 2,2´-Dipyridylamine (C10H9N3) which is a biologically active ligand used in drug design. As a result of the performed chemical synthesis, [C10H9N3]4.AgNO3, (C10H9N3).AgNO3 and (C10H9N3).AgClO4 structures were obtained. The CHNS (elemental) analyzes of the structures were performed. The single crystal X-ray diffraction analysis of [C10H9N3]4.AgNO3 were done. For all the structures, experimental FT-IR (mid and far regions) and FT-Raman spectra were recorded. For the determination of geometrical and physical parameters, the crystal structure of 2,2´-Dipyridylamine was obtained. At the same time, single crystal X-Ray Diffraction analysis was performed. Furthermore, solvent effects on the equilibrium geometry and physical properties 2,2´-Dipyridylamine were investigated. The FT-IR and FT-Raman spectra of 2,2´-Dipyridylamine in Dichloromethane solvent were recorded at the same time. In the second part of the study, three-dimensional geometries were drawn in Gaussview program by using X-Ray Diffraction data and estimated compound structures. Those geometries were optimized by using Gaussian program. Total energy, vibrational, electronic and thermochemical properties were computed theoretically. Obtained theoretical data were compared with the experimental ones. As a result of this work, we can say that the molecular structures of the compounds were elucidated by molecular vibrational spectroscopy and X-Ray Diffraction methods. Also, many features required in research and usage of pharmaceuticals were calculated for these structures. One of the most important factors for biological studies, solvent effects were discussed for 2,2´-Dipyridylamine in detail.