Theoretical and experimental study on metal(II) halide complexes of 1,3-bis(4-pyridyl)propane

WOS: 000267662800017We report the results of detailed experimental and theoretical studies on the molecular structure and vibrational spectra of metal(II) halide complexes of 1,3-bis(4-pyridyl)propane [M(N2C13H14)X-2, where M represents Zn or Hg, and X represents Cl, Br, or I]. The FT-infrared spectra (FT-IR) and FT-Raman spectra of the metal complexes of the 1,3-bis(4-pyridyl)propane molecule in the powder form were recorded between the 400-4000 and 5-3500 cm(-1) regions, respectively. The molecular geometry and vibrational frequencies of the metal complexes of 1,3-bis(4-pyridyl)propane in the ground state were calculated using density functional theory (B3LYP functional) with LANL2DZ and SDD as basis sets. The total energy distributions (TED) among the symmetry coordinates of the normal modes were computed for the low-energy structure of the molecules. Complete vibrational assignments based on the calculated TED values are given.Research Fund of the University of GaziGazi University [30/2005-01]This work was supported by the Research Fund of the University of Gazi, project numbers: 30/2005-01. We wish to thank the central laboratory of METU for recording the Raman spectra of the samples and Gazi University, Arts and Science Faculty, Department of Chemistry, for recording the infrared spectra of the samples