A novel 1D silver(I) coordination polymer constructed from indol-3-butyric acid: Synthesis, crystal structure and natural bond orbital analysis by DFT

A novel one-dimensional Ag(I) coordination polymer with formula [Ag(IBA)]n (1) (IBA = indol-3-butyric acid) has been synthesized and structurally characterized by infrared spectroscopy (IR), elemental analysis and single crystal X-ray diffraction techniques. X-ray crystallographic study revealed that 1 crystallizes in monoclinic space group C2/c with unit cell parameters of a = 25.6863(7) Å, b = 7.5837(2) Å, c = 10.9065(3) Å, β = 103.296(2)°, V = 2067.61(10) Å3 and shows 1D wave-like one-dimensional coordination polymer. In the crystal structure, 1D chains are formed by Ag2:L2 dimers connected by argentophilic Ag⋯Ag interactions. The adjacent 1D polymeric chains are further assembled by hydrogen bond (NH⋯O), Ag⋯C, Ag⋯π, CH⋯π and weak π⋯π interactions into a three-dimensional framework. The complex also exhibits the intermolecular pseudo-agostic (IPA) interaction (C–H⋯Ag). The spontaneous formation of the 1D assembly of complex 1 was investigated with density functional theory (DFT) method.