Computational and structural studies on the complexation of cobalt(II) acetate by water and pyridine

Four different complexes of the cobalt(II) acetate–pyridine–water system were obtained as dominant species by crystallization from a series of dichloromethane and toluene solutions. The complexes were characterized by terms of X-ray crystal structure determination. Factors in solution properties leading to crystallization of certain complexes are discussed. Furthermore, trends in terms of structure and binding energies in a systematic series of mononuclear cobalt(II) complexes were studied using density functional calculations.

► A consistent series of Co(II) complexes with water and pyridine was characterized.
► DFT calculations reveal trends within this series.
► A dinuclear Co(II) complex with hitherto unknown coordination environment was found.