Experimental and Theoretical Vibrational Spectroscopic Study of Zinc (II) Halide Complexes of 4-Acetylpyridine

Abstract

In the present work, we present a detailed experimental and theoretical study of the zinc (II) halide complexes of 4-acetylpyridine (abbreviated as 4-Ap) (Zn (L)2 X2, [where L: C7OH7N; X: Cl, Br and I]). The infrared and Raman spectra of the zinc (II) halide complexes of 4-Ap have been recorded between 400-4000 cm-1 and 5-3500 cm-1 regions, respectively. The analysis of the FT-IR and FT-Raman spectra indicates that some structure-spectra correlations. For a given series of isomorphous complexes, the sum of the differences between the values of the vibrational modes of uncoordinated 4-Ap was found to increase in order of second ionization potentials of metal. The molecular geometry and vibrational frequencies of the zinc (II) halide complexes of 4-Ap in the ground state have been calculated by using the Density Functional Method (B3LYP) with LANL2DZ and SDD as basis sets. A complete assignment of the fundamentals was proposed based on the total energy distribution (TED) calculation.

Keywords

• Infrared spectra,Raman Spectra,Density functional theory,4-Acetylpyridine,Zinc (II) halide complexes

References

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