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

Abstract

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)Cu^II(SCN)₂(μ_1,3-SCN)Cu^I(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 Cu^II/Cu^I coordination polymers.