JOURNAL OF INORGANIC AND ORGANOMETALLIC POLYMERS AND MATERIALS, vol.25, no.5, pp.1205-1217, 2015 (SCI-Expanded)
A novel Cu/Pd heterometallic cyanide-bridged complex of 3-methylpyridazine (3-mpdz), [Cu(3-mpdz)(2)Pd(A mu-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) , b = 7.7777(5) , c = 8.9009(6) , alpha = 113.573(5)A degrees, beta A = 94.565(6)A degrees and gamma A = 92.437(5)A degrees. 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.