What Is the Nature of Interactions of BF4–, NO3–, and ClO4– to Cu(II) Complexes with Girard’s T Hydrazine? When Can Binuclear Complexes Be Formed?

• DOI: 10.1021/acs.cgd.9b00760
• Publication Date: 2019-07-15T18:29:43Z
• Authors: Tanja Keškić; Božidar Čobeljić; Maja Gruden; Katarina Anđelković; Andrej Pevec; Iztok Turel; Dušanka Radanović; Matija Zlatar
• Keywords: Moiety; Coordination sphere; Coordination number; Atoms in molecules

In solid-state coordination chemistry, the number of a metal center is not always unambiguously determined, as sometimes from geometrical parameters it clear if ligands are directly bound to central ion or they belong outer sphere complex. The nature bonding between Cu(II) and weakly coordinated anions BF4–, NO3–, ClO4– investigated by combined crystallographic computational study. It shown that synergy crystal structure determination chemistry allows identification all interactions present in crystals. Three new complexes, [CuLCl]BF4 (1), [CuLCl]NO3 (2), [Cu2L2Cl2](BF4)2 (3) with same [CuLCl]+ moiety (L = (E)-N,N,N-trimethyl-2-oxo-2-(2-(1-(pyridin-2-yl)ethylidene)hydrazinyl)ethan-1-amin), were synthesized characterized single X-ray diffraction methods compared previously reported [CuLCl]ClO4 (4). Energy decomposition analysis, noncovalent interaction index independent gradient model, quantum theory atoms molecules performed on structures these four complexes. results revealed 1, 2, 4, weakly, but bonds having high electrostatic character. 3, BF4– counter-anion, electrostatically bonded L. Furthermore, analysis rationalized fact only complex 3 binuclear bridging Cl– ions.