Structural Topology of Weak Non-covalent Interactions in a Layered Supramolecular Coordination Solid of Zinc Involving 3-Aminopyridine and Benzoate: Experimental and Theoretical Studies

Abstract

Abstract: A new Zn(II) coordination solid based on benzoate (Bz) and 3-aminopyridine (3‒Apy) viz., [Zn(3‒Apy)2(Bz)2] (1) has been synthesized and its crystal structure has been determined by single crystal X-ray diffraction analysis. The compound is characterized by IR, UV-Vis-NIR, thermal and elemental analysis. X-ray powder diffraction technology has been performed for the complex to investigate whether the analyzed crystal structure is truly representative of the bulk materials. The new compound crystallizes in the triclinic, P1 - space group with unit cell dimensions: a = 10.0848(11) Å, b = 11.0351(11) Å, c = 11.4213(13) Å. V = 1139.1(2) and Z = 2. Intermolecular N‒H⋯O and π‒π contacts between Zn(II) monomeric units in the crystal structure results in a supramolecular polymeric chain. Further, the extended 1D chain is self assembled via weak intermolecular C‒H⋯O hydrogen bonding interaction to result layered network structure. The interactions have been characterized by analyzing the topology of electron density within the realm of quantum theory of atoms in molecules and non-covalent interaction index calculations. Graphical Abstract: A new Zn(II) coordination solid based on 3-aminopyridine and benzoic acid, [Zn(3‒Apy)2(Bz)2] (1) has been successfully synthesized. Intermolecular N‒H⋯O and π‒π contacts between Zn(II) monomeric units in the crystal structure results in a supramolecular polymeric chain. The extended 1D chain is self assembled via intermolecular C‒H⋯O hydrogen bonding interaction to result layered network structure. [Figure not available: see fulltext.].