Synthesis, spectroscopy, and characterization of some bis-nicotinamide metal(II) dihalide complexes

• Published in: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Molecular and biomolecular spectroscopy, 2011-10, Vol.81 (1), p.684-689
• Main Authors: Ataç, Ahmet, Yurdakul, Şenay, Berber, Savas
• Format: Article
• Language: English
• Subjects: DFT; Infrared spectra; Metal halide complexes; Nicotinamide
• ISSN: 1386-1425
• DOI: 10.1016/j.saa.2011.07.002

[Display omitted] ► We report synthesis of six new bis-nicotinamide metal(II) dihalide complexes. ► Their characterization by combining infrared spectroscopy with density functional theory (DFT) calculations. ► We analyzed infrared spectra that there are some spectra-structure, correlations and only ring nitrogen's is active donor site in the complex. ► Spin polarized electronic ground state is obtained for Mn, Co, and Cu halide complexes. We report synthesis of six new bis-nicotinamide metal(II) dihalide complexes [M(nia) 2Cl 2; M = Mn, Co; nia:nicotinamide, M(nia) 2Br 2; M = Mn, Hg; M(nia) 2I 2; M = Cd, Cu], and their characterization by combining infrared spectroscopy with density functional theory (DFT) calculations. Infrared spectra indicate that ring-nitrogen is the active donor cite, and the atomic structure of the complexes is determined to be polymeric octahedral or distorted polymeric octahedral. Spin polarized electronic ground state is obtained for Mn, Co, and Cu halide complexes. The colors of the complexes also support the conclusion of octahedral coordination around the metal atoms, in agreement with DFT results.