Joint Experimental and Theoretical Studies of Two Cu(II) Complexes with a 1,2,3-Triazole Derivative as Ligand: SCSC Transformation and Tunable Magnetic Properties

The two new mononuclear complexes Cu(tdp)Cl-2 center dot MeCN (1 center dot MeCN, tdp = 2,2'-(1H-1,2,3-triazole-1,4-diyl)dipyridine) and Cu(tdp)Cl-2 (1) have been synthesized. Each compound can undergo a reversible SCSC transformation via the sorption/desorption of lattice MeCN molecules to afford the other compound. During the transformation of 1 center dot MeCN to 1, the space group changed from C2/c to P2(1)/n involving a variation in the molecular stacking fashions, leading to a change in magnetic exchange couplings. Using a fully ab initio description of the electronic and magnetic properties of both geometries, we qualitatively explain the difference in the magnetic susceptibilities of the two structures and theoretically calculate their easy and hard axes.

Automated summary

Two new mononuclear complexes exhibit reversible structural transformation, leading to differences in magnetic properties and calculated easy and hard axes.