Thiocyanate copper complexes with pyrazole-derived ligands – synthesis, crystal structures, DFT calculations and magnetic properties

This paper presents the synthesis, X-ray studies, spectroscopic characterization and variable temperature magnetic investigations and DFT calculation of four novel thiocyanato Cu(II) compounds [Cu(mpz)2(NCS)2]n·nH2O (1), {[Cu2(dmpz)4(NCS)4][Cu(dmpz)(NCS)2]}n·2nMeOH (2) [(bdmpzm)CuII(SCN)2(μ1,3-SCN)CuI(bdmpzm)]n (3) and [Cu(bpzpy)(NCS)2] (4). Three of them (1, 2 and 3) display one-dimensional coordination structures while complex (4), incorporating a tridentate N-donor ligand, possesses a 0D molecular structure. Complex 3 belongs to a relatively rare group of mixed-valence CuII/CuI coordination polymers.