Experimental and theoretical studies on the structure and spectroscopic properties of Co(III) and Co(II) complexes with 2-aminopyrimidine

•Crystal structures of of two cobalt(III) and cobalt(II) complexes were determined.•Co(III) complex was isolated from zerovalent cobalt as one of substrates.•Crystal structures and infrared (IR, FIR) of isolated complexes have been analyzed.•The spectra were interpreted on the basis of DFT calculations and PED analysis.•Elementary graph-set descriptors are used to describe hydrogen bonding patterns.

We report preparation and characterization of two mononuclear cobalt(III) and cobalt(II) complexes: HL[CoIII(L)2(NCS)4]·2H2O (1) and [CoII(L)2(NCS)2(H2O)2]·2H2O (2), where L = 2-aminopyrimidine. The most essential feature was isolation in one pot syntheses cobalt(III) complex(1), from the system containing zerovalent cobalt, 2-aminopyrimidine and NH4NCS. Crystal structures and infrared (IR, FIR) of both isolated complexes have been analyzed and discussed. The spectra were interpreted on the basis of theoretical (DFT) calculations and Potential Energy Distribution (PED) analysis. Both experimental and theoretical methods provided the results of reasonable compatibility. The thermal behavior of the isolated complexes has been also investigated by TG and DTG techniques.

Graphical abstractExperimental and theoretical studies on the structure and spectroscopic properties of two complexes HL[CoIII(L)2(NCS)4]·2H2O (1) and [CoII(L)2(NCS)2(H2O)2]·2H2O (2), where L = 2-aminopyrimidine have been carried out. Co(III) complex was isolated in one pot synthesis, from the system containing zerovalent powered cobalt, 2-aminopyrimidine and NH4NCS.Figure optionsDownload full-size imageDownload as PowerPoint slide