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

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Atıf İçin Kopyala

ERDOĞDU Y., Guellueoglu M. T., KURT M., YURDAKUL Ş.

JOURNAL OF INCLUSION PHENOMENA AND MACROCYCLIC CHEMISTRY, cilt.64, ss.341-355, 2009 (SCI-Expanded)

• Yayın Türü: Makale / Tam Makale
• Cilt numarası: 64
• Basım Tarihi: 2009
• Doi Numarası: 10.1007/s10847-009-9573-2
• Dergi Adı: JOURNAL OF INCLUSION PHENOMENA AND MACROCYCLIC CHEMISTRY
• Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
• Sayfa Sayıları: ss.341-355
• Gazi Üniversitesi Adresli: Evet

Özet

We 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.