Importance of non-covalent interactions in a nitrile anion metal-complex based on pyridine ligands: A theoretical and experimental approach

The solvothermal synthesis and crystal structure of [bis(thiocyanato-?N)bis(tris(pyridin-2-yl-?N)amine)iron(II)] ( 1 ) are described. obtained was i subjected to theoretical analysis interaction energies intra- intermolecular bonding. This comprehensive study illustrates the richness non-covalent interactions that exhibited by nitrile anionmetal complexes. neutral complex lies on a crystallographic two-fold axis. iron atom is octahedrally coordinated, with two thiocyanato ligands in cis positions, trispyridine coordinated via nitrogen atoms just three pyridine rings. Energy five significant dimers, supplemented detailed Hirshfeld surfaces, indicates attractive up 101 kJ, strongest dimer stabilized bifurcated C H?S hydrogen bonds additional ??? interactions. Solid-state molecular quantum mechanical calculations confirm high-spin nature complex, which also reflected Fe N bond lengths, highlights relevance intramolecular ligand-ligand From combined using Quantum Theory Atoms Molecules Non-Covalent Interaction index it possible identify further specific contributing stability structure, such as H?H bonds, well presence several delocalized van der Waals forces, mainly dispersive origin.