N -((5-chloropyridin-2-yl)carbamothioyl)furan-2-carboxamide and its Co(II), Ni(II) and Cu(II) complexes: Synthesis, characterization, DFT computations, thermal decomposition, antioxidant and antitumor activity

Synthesis, Characterization, Biological and Antitumor Activity of Co(II) , Ni (II) , Cu(II) and Zn (II) Complexes of N-(2-Chlorophenyl)-N’-Benzoyl Thiourea

“…The coordinative behavior of present ligand, towards Zn(II) and Ni (II) ions to form complexes is difficult to establish, as this ligand is capable of exhibiting three tautomeric forms as clear from Scheme 2 due to presence of [-NH-C(=S)] and [-NH-C(=O)] functional groups. However, the lack of the characteristic vibrations of υ(S-H) around 2500-2600cm -1 [10] and presence of a peak at 3312cm -1 characteristic of υ(N-H) [11] confirmed the absence of tautomeric form (N=C-SH) and (N=C-OH). Two sharp intense bands observed at 1669 and 1329 cm-1can be ascribed to the stretching vibration of carbonyl group υ(C=O) and thionyl group υ(C=S) respectively [12,13].…”

Crystal and molecular structure of [Ni{2-H2NC(=O)C5H4N}2(H2O)2][Ni{2,6-(O2C)2C5H3N}2]·4.67H2O; DFT studies on hydrogen bonding energies in the crystal

“…Formation of crystalline structures comprising two or more molecular parts through co-crystallization stabilizes the crystal structure by noncovalent contacts (Leroy et al, 2019;Mashhadi et al, 2014). Few examples of binuclear transition metal complexes of pyridine carboxamide are reported; however, there is a growing interest in its derivatives because of the attractive medicinal properties that have been observed (Yeşilkaynak et al, 2017;Lumb et al, 2017;Shi et al, 2010). Coordination compounds with pyridine carboxamide ligands can form crystals with extended -systems which could provide useful solid state properties Herein, we report a new complex composed of a mononuclear complex cation and a mononuclear complex anion of this limited inventory, namely [Ni{2-H 2 NC( O)C 5 H 4 N} 2 (H 2 O) 2 ][Ni{2,6-(O 2 C) 2 C 5 H 3 N} 2 ]Á-4.67H 2 O, and describe its molecular structure and packing features as well as theoretical calculations to explore the roles of coordinated and uncoordinated water molecules in the construction and stabilization of the supramolecular structure.…”