Crystal engineering and interaction energy calculation of some new rhenium(I) tricarbonyl complexes bearing bidentate NN-donor ligand

Crystal engineering is the understanding of intermolecular interactions in the context of crystal packing and the utilization of such understanding in the design of newsolids with desired physical and chemical properties [1]. The chemistry of the last two decades of the twentieth century has been largely dominated by the endeavor tomaster secondary noncovalent bonding. This has determined a substantial shift of interest, from a focus on atoms and bonds between atoms to a focus on molecules and bonds between molecules, and has involved all areas of chemistry, from biochemistry to organic, organometallic, and physical chemistry, to encompass the thriving area of materials chemistry [2]. This Highlight focusses on inorganic and organometallic components, or at least metal-containing components. In this study we designed and synthesized some new rhenium(I) tricarbonyl complexes with a bidentate cyano-substituted NN-donor ligand. Since the metal fragment has itself three carbonyl groups with facial geometry and a halogen or halogen-containing ligands either Cl, Br or –OCOCF3, there might be a range of possibility of intra- and intermolecular interactions based on dipolar CO…CO, halogen bonding and classical and non-classical hydrogen bonding. On the other hand, cyano-substituents on the peripheral aromatic ring of the NN-donor ligand can also make more possibility for the intermolecular interactions in the crystal packing. The interaction energy of different pairs of molecules in the crystal packing were calculated by G09 considering latest Grimme dispersion correction (D3) to find the most effective and directing intermolecular interaction in the crystal packing of therelated complexes.