Investigation of the single crystal structures including piperidine, hydrazone, triazole and pyridine by x-ray diffraction and theoretical methods

In this thesis study, 2- (4-ethyl-5-pyridin-4-yl-4H- [1,2,4] triazol-3-ylsulfanyl)-1-(3-methyl-3-phenyl-cyclobutyl)-ethanone (C22H24N4OS) and (E)-1-(2-(3-mesityl-3-methylcyclobutyl)-2-(2-phenylhydrazono)ethyl)piperidine (C27H37N3) single crystals were synthesized and crystallized by using the X-ray diffraction method, molecular structures were characterized by spectroscopic methods such as IR, 1H-NMR and 13C-NMR. In addition to experimental studies, the geometric optimizations, molecular electrostatic potential maps, Fukui functions, IR and UV-vis spectroscopic properties, the thermodynamic parameters, the electronic properties, and interactions with DNA bases such as adenine, guanine, cytosine and thymine of the molecular structures are investigated by using Hartree-Fock (HF) and Density Functional Theory (DFT), B3LYP and B3PW91 the basis functions with 6–311G and 6–311G (d, p) basis sets from the computational chemistry methods.