Self-assembly of new cobalt complexes based on [Co (SCN)4], synthesis, empirical, antioxidant activity, and quantum theory investigations

The cobalt (II) complexes have been synthesized from the reaction of the cationic entities (3,4-dimethylaniline (1) and histamine (2)) with metallic salt CoCl2 center dot 6H(2)O and thiocyanate ion (SCN-) as a ligand in H2O/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)] (C8H12N)(3)}center dot Cl crystallizes in the monoclinic system with the space group P2(1)/n and the solid (2) {[Co(SCN)(4)](C5H11N3)(2)}center dot 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 center dot center dot center dot Cl and N-H center dot center dot center dot S hydrogen bonds. C-H center dot center dot center dot pi and the pi center dot center dot center dot pi stacking of anilinuim ring for (1) and N-H center dot center dot center dot 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 complexes obtained from the crystal structure were used for quantum chemical calculation. Here, frontier orbital analysis and electrostatic potential illustrate the chemical reactivities of metal-organic complexes. QTAIM and NCl analysis reveal the strength of interactions at the electronic level.

Automated summary

The cobalt (II) complexes containing 3,4-dimethylaniline and histamine were successfully synthesized and their crystal structures were determined by X-ray diffraction. Spectroscopic, thermal and quantum chemical analyses confirmed their chemical reactivity and stability.