Analyses of supramolecular interactions present in a coordination polymer of Mn(II) with 2-picolinate and 4,4′-Azobis(pyridine)

A new 2D coordination polymer [MnII(pic)(4,4′ -azpy)(H2O)]ClO4·EtOH (pic = 2-picolinate) has been synthesized where each of the octahedral Mn(II) center is connected by trans coordinating 4,4′-azpy and syn-anti bridging picolinate, resulting in a sheet like structure. Density functional theory (DFT) calculations, at the BLYP-D3/def2-TZVPD level of theory, are performed to explore the interplay of various supramolecular interactions present within the coordination polymer.