Synthesis, Crystal Structure, Spectroscopic Properties, and Hirshfeld Surface Analysis of Diaqua [3,14-dimethyl-2,6,13,17 tetraazatricyclo(16.4.0.07,12)docosane]copper(II) Dibromide

A newly prepared Cu(II) complex salt, Cu(L1)(H2O)2Br2, where L1 is 3,14-dimethyl-2,6,13,17-tetraazatricyclo(16.4.0.07,12) docosane, is characterized by elemental and crystallographic analyses. The Cu(II) center is coordinated by four nitrogen atoms of macrocyclic ligand and the axial position by two water molecules. The macrocyclic ligand adopts an optimally stable trans-III conformation with normal Cu–N bond lengths of 2.018 (3) and 2.049 (3) Å and long axial Cu1–O1W length of 2.632 (3) Å due to the Jahn–Teller effect. The complex is stabilized by hydrogen bonds formed between the O atoms of water molecules and bromide anions. The bromide anion is connected to the neighboring complex cations and water molecules through N–H···Br and O–H···Br hydrogen bonds, respectively. The g-factors obtained from the electron spin resonance spectrum show the typical trend of g∥ > g⊥ > 2.0023, which is in a good accordance to the dx2-y2 ground state. It reveals a coordination sphere of tetragonal symmetry for the Cu(II) ion. The infrared and electronic absorption spectral properties of the complex are also discussed. Hirshfeld surface analysis represents that the H···H, H···Br/Br···H and H···O/O···H contacts are the major molecular interactions in the prepared complex.