Investigation of spectroscopic properties of heterocyclic compounds by density functional theory

In this thesis study, 4-(4-bromophenyl)-2-(2-pyridinyl)thiazole and 4-(2-naphthyl)-2-(2-pyridinyl)thiazole molecules containing heterocyclic groups were investigated using spectroscopic and theoretical methods. The crystal geometries of the molecules were determined by XRD technique and their spectroscopic characterizations were determined by FT-IR and NMR methods. In the theoretical analysis process, the spectroscopic parameters such as molecular geometry configurations, vibration bands and chemical shift values were investigated by using Density Functional Theory (DFT), 6-311G(d,p) and 6-311++G(d,p) basis sets, and findings were evaluated together with experimental results. In addition, the frontier molecular orbital (HOMO-LUMO) energies, ionization potential, electron affinity, chemical hardness and softness parameters and molecular electrostatic potential maps were determined theoretically. All theoretical analyses were performed using Gaussian 09W package program and GaussView 5.0 interface programs.