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The copper(II) DPP adduct Cu(DPP)(DMF)2(H2O)?(ClO4)2 1 (DPP = 4,7-diphenyl-1, 10-phentheanthroline, DMF = N,N?-dimethyl formamide) has been prepared by a direct synthetic method and structurally characterized. It presents a mononuclear structure and crystallizes in triclinic, space group P1 with a = 9.8717(2), b = 12.579, c = 14.7574(2) ?, α = 67.976(6), β = 82.031(9), γ = 80.343(9)o, V = 1668.96(9) ?3, Z = 1, Dc = 1.495 g/cm3, μ(MoKα) = 0.877 mm?1, F(000) = 774, C60H64Cl4Cu2N8O21, Mr = 1502.09, the final R1 = 0.0643 and wR2 = 0.1799 for 6153 observed reflections with I > 2σ(I). Structure analysis shows that copper atom presents an unusual five- coordination of square pyramid geometry. The whole structure is stabilized by π-π stacking inter- actions and static attractive forces from [ClO4]? anions. Based on crystal data, quantum chemistry calculation on DFT/B3LPY level was used to reveal the electronic structure of 1.
The copper (II) DPP adduct Cu (DPP) (DMF) 2 (H2O)? (ClO4) 2 1 (DPP = 4,7-diphenyl-1,10-phentheanthroline, DMF = N, N? -dimethyl formamide) has It presents a mononuclear structure and crystallizes in triclinic, space group P1 with a = 9.8717 (2), b = 12.579, c = 14.7574 (2)?,? = 67.976 (6) , β = 82.031 (9), γ = 80.343 (9) o, V = 1668.96 (9)? 3, Z = 1 and Dc = 1.495 g / cm3 and μ (MoKα) = 0.877 mm? = 774, C60H64Cl4Cu2N8O21, Mr = 1502.09, the final R1 = 0.0643 and wR2 = 0.1799 for 6153 observed reflections with I> 2σ (I). Structure analysis shows that copper atom presents an unusual five- coordination of square pyramid geometry. The whole structure is stabilized by π-π stacking inter-actions and static attractive forces from [ClO4]? anions. Based on crystal data, quantum chemistry calculation on DFT / B3LPY level was used to reveal the electronic structure of 1.