Synthesis, structural topology, DFT, and photoluminescence properties of Sm(III) and octacyanomolybdate(V) building-block-based 1-D chain complex

A new one-dimensional cyanide-based coordination polymer comprising Sm(III) and octacyanomolybdate(V) building blocks was prepared and characterized through single-crystal X-ray diffraction and elemental analyses. The new compound consisted of one-dimensional chains of [Sm(terpy)(DMF) 4 ] [Mo(CN) 8 ] (complex 1 ) (terpy: 2,2′:6′,2′′-terpyridine; DMF: N , N -dimethylformamide), where each Mo(CN) 8 entity served as a bis-monodentate bridging ligand of two Sm(III) ions alternately through two of its six cyanide groups at cis positions. The corresponding chains were formed by hydrogen bonds, and van der Waals interactions to form a two-dimensional supramolecular structure that stabilized the entire molecule. Considering all the intermolecular interactions during the simplification procedure, we obtained a description of the molecular packing. The calculation results indicated that the underlying net corresponds to a new topology with the following point symbol {3 37 .4 68 .5 30 .6}{3 8 .4 2 } . Density functional theory studies were also performed to elucidate the electronic structure within the entire complex. The good luminescence of the complex makes it a suitable material for construction of photoluminescent materials, to explore the intrinsic optical properties of lanthanides, and in sensing for detection of different hazardous/explosive materials.