MCl2X2 (M= Hg, Cd, Zn, Cu, Ni, Co, Fe,Mn; X= NH3, Py, 4Mepy) theorical investigation of complexes features of the vibrational

In this study, the low energy structures of the MCl2L2 (M= Hg, Cd, Zn, Cu, Ni, Co, Fe, Mn; L= NH3, Pyridine, 4methylpyridine) complexes were calculated at MPW1PW91 + iop (3/76=00572004280)/gen (gen: Cl: 6-31g(2df), M: sddall and sdd; N: ccpvqz, H: mini; Py and 4metpy: dgdzvp) level of theory by using Gaussian 03 program. The geometric (bond length, bond angle, torsional angle) and vibrational (harmonic and anharmonic frequencies, infrared and Raman intensities) parameters of the compounds were determined based on the low energy geometries. The calculated structural and vibrational parameters are correlated to related physical and chemical data. The results obtained are in good agreement with the corresponding experimental findings.Key Words :Metal(II) Chloride, Transition Metals, Pyridine, MPW1PW91, 4methylpyridine, DFT