Novel Cyanide-Bridged Heterometallic Two-Dimensional Complex of 3-Methylpyridazine: Synthesis, Crystallographical, Vibrational, Thermal and DFT Studies Kansu Go ¨r 1 • Mahir Tursun 2 • Gu ¨rkan Kes ¸an 3 • Gu ¨nes ¸ Su ¨heyla Ku ¨rkc ¸u ¨og ˘lu 4 • Lydia Rhyman 5 • Cemal Parlak 2 • Ponnadurai Ramasami 5,6 • Okan Zafer Yes ¸ilel 7 • Orhan Bu ¨yu ¨kgu ¨ngo ¨r 8 Received: 25 March 2015 / Accepted: 27 April 2015 Ó Springer Science+Business Media New York 2015 Abstract A novel Cu/Pd heterometallic cyanide-bridged complex of 3-methylpyridazine (3-mpdz), [Cu(3-mpdz) 2 Pd(l-CN) 4 ] n , was synthesized and its structure was char- acterized by FT-IR, Raman, single-crystal X-ray diffrac- tion 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) A ˚ , b = 7.7777(5) A ˚ , c = 8.9009(6) A ˚ , a = 113.573(5)°, b = 94.565(6)° and c = 92.437(5)°. There is a good interplay between experimental and theo- retical 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. Keywords Tetracyanopalladate(II) complex Á Crystal structure Á Vibrational spectra Á DFT 1 Introduction Metal organic frameworks (MOFs) consist of metal ions or clusters often coordinated to rigid organic molecules to form one-, two-, or three-dimensional structures. MOFs are also known as coordination polymers which are the inor- ganic or organic hybrid structures containing metal cation centers linked by organic ligands [1–3]. There are in- creasing interests in the synthesis and characterization of new coordination polymers due to their challenging struc- tural features [4]. These complexes frequently contain porous structures and can act as adsorbents for gases, as molecular sieves [5], in sensing devices [6], as hosts for smaller guest molecules [7], in non-linear optics devices [8] and as magnetic materials [9]. Cyanide-bridged tetracyanometallates especially with copper(II) ions are suitable complexes for diverse appli- cation fields. There are several studies on tetracyanon- ickelate(II) complexes [10–16] with copper(II) ion but only limited structural samples of tetracyanopalladate(II) [12, Electronic supplementary material The online version of this article (doi:10.1007/s10904-015-0229-y) contains supplementary material, which is available to authorized users. & Ponnadurai Ramasami p.ramasami@uom.ac.mu 1 Institute of Science, Eskis ¸ehir Osmangazi University, 26480 Eskis ¸ehir, Turkey 2 Department of Physics, Dumlupınar University, 43100 Ku ¨tahya, Turkey 3 Institute of Physics and Biophysics, Faculty of Science, University of South Bohemia, Branis ˇovska ´ 31, 370 05 C ˇ eske ´ Bude ˇjovice, Czech Republic 4 Department of Physics, Faculty of Arts and Sciences, Eskis ¸ehir Osmangazi University, 26480 Eskis ¸ehir, Turkey 5 Computational Chemistry Group, Department of Chemistry, Faculty of Science, University of Mauritius, Re ´duit 80837, Mauritius 6 Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, P.O. Box 2457, Riyadh 11451, Saudi Arabia 7 Department of Chemistry, Faculty of Arts and Sciences, Eskis ¸ehir Osmangazi University, 26480 Eskis ¸ehir, Turkey 8 Department of Physics, Faculty of Arts and Sciences, Ondokuz Mayıs University, 55139 Samsun, Turkey 123 J Inorg Organomet Polym DOI 10.1007/s10904-015-0229-y