Illimunation of the crystal structures including tetrazole, thiazole, triazine and cyclobutyl by experimental and computational chemistry methods

In this thesis, 2-((1-benzyl-1H-tetrazol-5-yl)thio)-N- (4- (3-methyl-3-phenylcyclobutyl) thiazol-2-yl)acetamide (C24H24N6OS2) and 2-((5,6-diphenyl-1,2,4-triazin-3-yl)thio)-1- (3-methyl-3-phenylcyclobutyl)ethan-1-one (C28H25N3OS) single crystal structures of the compounds are illuminated by X-ray diffraction method. The geometries, bond parameters and hydrogen bonds of the crystal structures were obtained by the same method. (C24H24N6OS2) and (C28H25N3OS) compounds were characterized by the spectroscopic methods. The geometric optimizations, molecular electrostatic potential surfaces, Fukui functions, Infrared spectra, non-linear optical properties, molecular orbital energies, UV-vis spectroscopy, global reactivity parameters and thermodynamic parameters of the molecular structures were analyzed by using Hartree-Fock (HF) and Density Functional Theory (DFT) from the computational chemistry methods.