Hirshfeld Surface Analysis and Interactions Energy Calculations of Metal (II) 4-Cyanobenzoate with Nicotinamide / N,N'-Diethylnicotinamide Complexes

Hirshfeld surface analysis, a suitable tool for investigating intermolecular interactions, has been widely used in crystallography recent years. A breakdown of related fingerprint graphics is presented as color chart, allowing quantitative analysis interaction types. In this study, the interactions di¬aqua¬bis¬(4-cyano-benzoato-?O)bis¬(nicotinamide-?N1)cobalt(II) (I), di¬aqua¬bis¬(4-cyano¬benzoato-?O)bis-(nicotinamide-?N1)copper(II) (II), di¬aqua¬bis¬(4-cyano¬benzoato-?O)bis¬(nicotinamide-?N1)nickel(II) (III), triaqua(4-cyanobenzoato-?2O,O')(nicotinamide-?N)zinc(II) 4-cyanobenzoate (IV), diaquabis(4-cyanobenzoato-?O)bis(N,N’-diethylnicotinamide-?N)cadmium(II) (V), di¬aqua¬bis¬(4-cyano¬benzoato-?O)bis¬(N,N’-di¬ethyl¬nicotinamide-?N)zinc(II) (VI) and catena-poly[[aquabis(4-cyanobenzoato-?O)copper(II)]-?-N,N’-diethylnicotinamide-?2N1:O] (VII) complexes, which are crystal structures were previously determined, investigated by using via CrystalExplorer Program Version 17.5. addition, energies complexes calculated CE-HF/3-21G CE-B3LYP/6-31G (d,p) energy models that involved (CE) program. Related to obtained results, H…H, H…C/C…H, H…O/O…H, H…N/N…H, C…C, C…N/N…C C…O/O…C constitute complexes. Additionally, N…O/O…N N…N only I, II, III, IV VII H...Cu/Cu...H, O...Cu/Cu...O II O...O V VI also found. The most significant all found H…H interactions. These results support existence ?-? between benzene pyridine rings medium strength hydrogen bonds contribute stability packing determined single X-ray diffraction method. Depending on energy-framework O-H...O N-H...O bonds, ?···? stacking C?H···? forces packaging. estimation electrostatic values very important classification them their electrical, magnetic optical properties.