The structural identification of the obtained compounds was carried out by 1D and 2D methods of NMR spectroscopy under standard conditions. The ratio of intensities of three singlet signals of protons of cyclopentadiene rings (δ = 5.81, 5.95, and 6.01 ppm) is equal to 1: 4: 3, that confirms the presence of a residue of unreacted zirconocene dichloride (δ = 6.01 ppm) and, respectively, the formation of three products as a result of the reaction ligand exchange. The presence of compound 1 in the resulting reaction mixture is indicated by the nuclear Overhauser effect, that was observed in the NOESY spectrum between the protons of the ethyl group (δ = 0.96 -1.01 ppm and δ = 1.29 -1.33 ppm, The optimization of the geometric parameters of the compounds under study and the solution of the vibrational problem were carried out in the GAUSSIAN 09 program within the framework of the density functional theory (DFT) using the B3LYP functional and the LANL2DZ basis set. The absence of imaginary frequencies of normal vibrations in each case indicates the thermodynamic stability of molecules 1, and 2. The values of the Gibbs free energy presented in Table cause the shift of thermodynamic equilibrium in the reaction system towards the reaction products. For all the compounds received, the thermodynamic stability was assessed based on the analysis of the results of the DFT study.