Theoretical and experimental investigation of 1,3-bis (4-piperidyl) propane molecule and the metal (ii) halide complexes and free of 1,3-bis (4-pyridyl) propane molecule

In this study, the geometric parameters and the vibrational frequencies of 1,3 bis(4-piperidyl)propane, 1,3 bis(4-pyridyl)propane molecules are calculated by means of HF and DFT/ B3LYP, BLYP functionals and 6-311G(d,p) and 6-31 G(d) basis sets of Gaussian 03W and GaussView programs. Calculated vibrational frequencies and geometric parameters are compared with the experimental values of free ligands.M(1,3 -Bis(4-Pyridyl)Propane)X2 (M: Hg and Zn, X:Cl, Br and I) and Zn(4-Acetylpyridine)2X2 (X:Cl, Br and I) metal halogen compounds have been prepared. The infrared spectra of all compounds have been recorded between 400-4000 cm-1 region. Raman spectra of all compounds have been recorded between 5-3500 cm-1 region. The results of C, N and H analysis of all the compounds are given. The infrared spectra of the complexes and free ligands are compared. There are some shifts in the IR spectra of metal complexes due to the complex formation. These shifts are metal dependent and explained by the coupling of the internal modes of ligand molecules with the M-N vibration.The geometric parameters and vibrational frequencies of M(1,3-bis(4-pyridyl)propane)X2 (M: Hg ve Zn, X:Cl, Br ve I) ve Zn(4-acetylpyridine)2X2 (X:Cl, Br ve I) through DFT/ B3LYP functional and LANL2DZ and SDD basis sets of Gaussian 03W and Gaussview 3.1 package programs. Calculated vibrational frequencies and geometric parameters are compared with the experimental values of complexes.