Theoretical and Experimental Study on Metal (II) Halide Complexes of 1,3-Bis(4-Pyridyl)Propane

The paper presents a detailed experimental and theoretical study of metal complexes of 1,3-Bis(4-Pyridyl)Propane [M(N2C13H14)X2, M: Zn and Hg; X: Cl, Br and I.]. The infrared and Raman spectra of the metal complexes of 1,3-Bis(4-Pyridyl)Propane molecule in solid phase have been recorded between 400-4000 cm-1 region and 5-3500 cm-1 region respectively. The molecular geometry and vibrational frequencies of the metal complexes of 1,3-Bis(4-Pyridyl)Propane (BPP) in the ground state have been calculated by using the Density Functional Method (B3LYP) with LANL2DZ and SDD as basis sets. The total energy distributions TED among the symmetry coordinates of the normal modes have computed for the the low energy structure of the molecules. Complete vibrational assingments have provided on the basis of the calculated TED values