The studies carried out in the Molecular Synthesis and FT-IR Spectroscopy Research Laboratory consist of three stages. In the first step, the molecules to be used in complex formation are modeled in the computer environment with the Gaussian 09W package program using the DFT-B3LYP method and the LANL2DZ base set and optimized in the ground state. The molecular structure, geometric parameters (bond lengths, bond angles, dihedral angles) and conformational energy of the optimized geometry are calculated. The optimized geometry is used to find the normal mode vibrational frequencies of the molecule and their corresponding vibrational markings. In addition, electronic transition energies are calculated using the time dependent density functional theory of molecules (TD-DFT) B3LYP method LANL2DZ base set. As a result of the calculations, the HOMO (highest occupied molecular orbital) and LUMO (lowest unoccupied molecular orbital) energy levels of the molecule and the electron donor and acceptor groups in the molecule are determined. The time-dependent density functional theory is used to map the electrostatic potential energy of the complexes that molecules will form with some transition metals such as Cd, Zn, Cu. In this way, information about the electronegativity of the molecule, the electronic interactions in the formation of the complex, the behavior of the ligand and the metal can be obtained.