FT-IR and Raman spectroscopic and quantum chemical investigations of some metal halide complexes of 1-phenylpiperazine

New metal halide complexes in the form of M(pp)2Cl2 (where pp = 1-phenylpiperazine and M = Pd or Hg) have been prepared for the first time and their FT-IR and FT-Raman spectra are reported in the region of 4000–10 cm−1 and 4000–50 cm−1, respectively. The optimized geometric parameters, normal mode frequencies and corresponding vibrational assignments of the present compounds are theoretically examined by means of B3LYP hybrid density functional theory (DFT) method together with Lanl2dz basis set. Furthermore, reliable vibrational assignments made on the basis of potential energy distribution (PED) were calculated and the thermodynamics functions, the highest occupied and the lowest unoccupied molecular orbitals (HOMO and LUMO) of these compounds have been predicted. According to the results, theoretical values have been successfully compared against experimental data.

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► Vibrational investigations of palladium and mercury chloro complexes.
► Using a drug active piperazine derivative as 1-phenylpiperazine.
► pp is coordinated in the chair form as a unidentate coordinating only through NH nitrogen.
► B3LYP/Lanl2dz applications for metal chloro complexes are completed with good results.