Two 1D Coordination Polymers Constructed from Copper(II) Carboxylates and 4,4′‐Dipyridyl Sulfide/4,4′‐Dipyridyl Disulfide

By using pyridyl sulfide ligands, two Cu II complexes, [{Cu 2 [CH 3 (CH) 2 COO] 4 (4‐dps)} 2 · 1.5H 2 O] ( 1 ) and [Cu 2 [CH 3 (CH) 2 COO] 4 (4‐dpds)] ( 2 ) (4‐dps = 4,4′‐dipyridyl sulfide, 4‐dpds = 4,4′‐dipyridyl disulfide), were synthesized and structurally characterized. Complex 1 shows a 1D zigzag chain, further, the adjacent chains are interconnected through O–H ··· O hydrogen bonds to form 1D nanotubes. Complex 2 consists of alternate linking of a Cu 2 [CH 3 (CH) 2 COO] 4 unit and a 4‐dpds ligand to construct same zigzag chains. According to the crystal structures, the full geometry optimizations of complexes 1 and 2 were carried out by using hybrid DFT methods at B3LYP/6‐31G(d) level. Meantime, the DFT‐BS approach was applied to study the magnetic coupling behavior for the two complexes, and the result reveals that the calculated exchange coupling constants J were in good agreement with the experimental θ data. Both 1 and 2 showed antiferromagnetic behavior.