Novel Cyanide-Bridged Heterometallic Two-Dimensional Complex of 3-Methylpyridazine: Synthesis, Crystallographical, Vibrational, Thermal and DFT Studies

• Published in: Journal of inorganic and organometallic polymers and materials 2015-09, Vol.25 (5), p.1205-1217
• Main Authors: Gör, Kansu, Tursun, Mahir, Keşan, Gürkan, Kürkçüoğlu, Güneş Süheyla, Rhyman, Lydia, Parlak, Cemal, Ramasami, Ponnadurai, Yeşilel, Okan Zafer, Büyükgüngör, Orhan
• Format: Article
• Language: English
• Subjects: Chemistry; Chemistry and Materials Science; Crystallization; Density functional theory; Diffraction; Inorganic Chemistry; Organic Chemistry; Organometallic polymers; Polymer Sciences; Potential energy; Synthesis; Two dimensional; X-rays
• ISSN: 1574-1443; 1574-1451
• DOI: 10.1007/s10904-015-0229-y

A novel Cu/Pd heterometallic cyanide-bridged complex of 3-methylpyridazine (3-mpdz), [Cu(3-mpdz) 2 Pd(µ-CN) 4 ] n , was synthesized and its structure was characterized by FT-IR, Raman, single-crystal X-ray diffraction and thermal/elemental analysis techniques. The conformers, optimized geometric parameters, normal mode frequencies and corresponding vibrational assignments of the complex were examined by means of the density functional theory method, the Becke-3–Lee–Yang–Parr (B3LYP) functional and the LANL2DZ basis set. Reliable vibrational assignments were investigated by the potential energy distribution analysis. The complex crystallizes in the triclinic space group P - 1 with the unit cell parameters a = 6.6836(4) Å, b = 7.7777(5) Å, c = 8.9009(6) Å, α = 113.573(5)°, β = 94.565(6)° and γ = 92.437(5)°. There is a good interplay between experimental and theoretical findings to understand the complex at molecular level. The synthesised complex with potential industrial applications will add to the literature of the cyanide-bridged tetracyanometallates.