A new 1D Cu(II)-W(Cn)8 based coordination polymer: Crystallographic structural architecture, Hirshfeld surface, DFT and luminescent analyses

Abstract

One new 3d-5d Cu(II)-W(CN)8 cyano-bridged compound [Cu(terpy)]3[W(CN)8]2 (1) where terpy is 2,2′:6′,2′′-terpyridine has been synthesized and characterized through a single-crystal X-ray diffraction, IR and elemental analysis, where each W(CN)8 entity acts as a two-monodentate bridging ligand towards three Cu(II) ions through two of its eight cyanide groups in cis positions, respectively, in an alternating fashion resulting in an infinite zig-zag chain. These chains are further linked by hydrogen bond interactions creating a three-dimensional motif, which stabilizes the whole molecule. The weak interactions in complex 1 have been addressed with the aid of Hirshfeld surface analyses as well as fingerprint plots, and further, these interactions have been treated using Density-functional theory (DFT) studies. DFT studies further elucidate the bonding structure within the entire complex system. Excellent luminescence property of the complex makes it a suitable material for the building of photoluminescent metal structures that can explore intrinsic optical characters and also in sensing for the detection of different hazardous/explosive materials.