Self-assembly of new cobalt complexes based on [Co (SCN)4], synthesis, empirical, antioxidant activity, and quantum theory investigations
Abstract
Abstract The cobalt (II) complexes have been synthesized from the reaction of the cationic entities (3,4-dimethylaniline ( 1 ) and histamine ( 2 )) with metallic salt CoCl 2 ⋅6H 2 O and thiocyanate ion (SCN − ) as a ligand in H 2 O/ethanolic solution and processing by the evaporation crystal growth method at room temperature to get crystals. The synthesized complex has been fully characterized by single-crystal X-ray diffraction. UV–Visible, FTIR spectroscopy, TGA analysis, and DFT circulations were also performed. The crystal structural analysis reveals that the solid ( 1 ) {[Co(SCN) 4 ] (C 8 H 12 N) 3 }·Cl crystallizes in the monoclinic system with the space group P2 1 /n and the solid (2) {[Co(SCN) 4 ](C 5 H 11 N 3 ) 2 }·2Cl crystallizes in the monoclinic space group P2 1 /m. Metal cations are joined into corrugated chains parallel to the b -axis direction in ( 1 ) and ( 2 ) by four thiocyanate anions. The crystal structures of ( 1 ) and ( 2 ) were calculated using XRPD data, indicating that they are closely connected to the DRX mono-crystal results. Different interactions pack the system into a ring formed by N–H⋯Cl and N–H⋯S hydrogen bonds. C–H⋯π and the π⋯π stacking of anilinuim ring for ( 1 ) and N–H⋯S intermolecular interactions for ( 1 ) and ( 2 ) increase the crystals' robustness. Hirshfeld surface analysis cum 2D fingerprint plots visualize the main intermolecular interactions with their contributions in the solid-state phase. The molecular geometries of both…
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