Experimental and theoretical studies of a pyridylvinyl(benzoate) based coordination polymer structure

The electronic, adsorption and structural properties of a layered coordination polymer (CP), {[Cu(3,4-pvb)2]·x(dmf)·y(H2O)}n (x = 4; y = 0 or x = 3.5; y = 1), formed by the coordination of {3-[2-(4-pyridyl)vinyl]}benzoate (3,4-pvb−) to copper(II), were studied both experimentally and computationally. Most of the CP structure is held together due to a non-covalent interaction of π-stacking resemblance, which together with the metal coordination arranged itself as a two-dimensional framework with large diamond shape channels that extends in a corrugated fashion. The stacking of the corrugated layers leads to a three-dimensional supramolecular structure with an estimated surface area of 26.5 m2 g−1 and large rhombus pores with a volume of about 0.09 cm3 g−1. Each rhombus pore is filled with a supramolecular chain of dmf molecules extending along the crystallographic a-axis. The results indicated that the 3,4-pvb− ligand, along with the solvent induced template effect, leads to a distinct structural topology compared to other pyridylvinyl(benzoate) based CPs.