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A new mono-nuclear CuII complex [Cu(DPP)(DP)Br](ClO4)H2O (DPP = 2-(3,5- dimethyl-1H-pyrazol-1-yl)-1,10-phenanthroline, DP = 3,5-dimethyl-1H-pyrazole) has been syn- thesized with 2-(3,5-dimethyl-1H-pyrazol-1-yl)-1,10-phenanthroline and 3,5-dimethyl-1H-pyrazole as ligands, and its crystal structure was determined by X-ray crystallography. The crystal is of monoclinic system, space group P21/c with a = 13.765(2), b = 17.044(3), c = 10.9044(16), β= 97.112(2)°, V = 2538.5(6)3, Z = 4, C22H24BrClCuN6O5, Mr = 631.37, Dc = 1.652 g/cm3, F(000) = 1276 and μ= 2.585 mm-1. In the crystal, DPP functions as a tridentate ligand and CuII ions assume a distorted square pyramidal geometry with Br atom lying on the apex, and at the same time, there is π-π stacking between adjacent complexes, which deals with two 1,10-phenanthroline plane rings. In addition to the π-π stacking, there are C-H···Br non-classic hydrogen bonds between adjacent complexes. The theoretical calculations reveal that the π-π stacking and C-H···Br non-classic hydrogen bond result in a weak anti-ferromagnetic interaction with 2J = -5.34 cm-1 and a weak ferromagnetic 2J = 5.92 cm-1, respectively. The magnetic coupling sign from the π-π stacking could be explained with McConnell I spin-polarization mechanism.
A new mono-nuclear CuII complex [Cu (DPP) (DP) Br] (ClO4) H2O DPP = 2- (3,5-dimethyl-1H- pyrazol-1 -yl) -1,10-phenanthroline, DP = 3,5-dimethyl-1H-pyrazole has been syn- thesized with 2- (3,5-dimethyl-1H-pyrazol-1-yl) -1,10-phenanthroline and 3,5-dimethyl- ligands, and its crystal structure was determined by X-ray crystallography. The crystal is of monoclinic system, space group P21 / c with a = 13.765 (2), b = 17.044 (3), c = 10.9044 = 97.112 (2) °, V = 2538.5 (6) 3, Z = 4, C22H24BrClCuN6O5, Mr = 631.37, Dc = 1.652 g / cm3, F (000) = 1276 and μ = 2.585 mm-1. , DPP functions as a tridentate ligand and CuII ions assume a distorted square pyramidal geometry with Br atom lying on the apex, and at the same time, there is π-π stacking between adjacent complexes, which deals with two 1,10-phenanthroline planes In addition to the π-π stacking, there are CH ··· Br non-classic hydrogen bonds between adjacent complexes. The theoretical calculations that reveal the π-π stacking and CH · Br non-classic hydrogen bond result in a weak anti-ferromagnetic interaction with 2J = -5.34 cm -1 and a weak ferromagnetic 2J = 5.92 cm -1, respectively. The magnetic coupling sign from the π-π stacking could be explained with McConnell I spin-polarization mechanism.