Abstract
The crystal structures of two new palladium complexes with 4-methylamino-3-penten-2-one CH3C(NHCH3)CHC(O)CH3 (Hmki) are determined. The crystals β-trans-Pd(mki)2 (1) and Pd(ki) (mki)·0.5(C6H6) (2) (ki = CH3C(NH)CHC(O)CH3, mki = CH3C(NCH3)CHC(O)CH3). The crystals belong to the triclinic system with the following unit cell parameters for 1: space group \(P\bar{1}\) , a = 7.1877(3) Å , b = 7.2668(4) Å, c = 7.3246(3) Å, α = 83.903(1)°, β = 61.263(1)°, γ = 74.197(1)°, V = 322.64(3) Å3, Z = 1; for 2: space group \(P\bar{1}\) , a = 7.1787(2) Å, b = 9.4578(4) Å, c = 12.1817(7) Å, α = 108.361(1)°, β = 96.160(1)°, γ = 107.046(1)°, V = 732.09(6) Å3, Z = 2. The complexes have molecular structures composed of isolated Pd(mki)2 and Pd(ki)(mki) molecules in 1 and 2 respectively. The electron density distribution in α-trans-Pd(mki)2, β-trans-Pd(mki)2 (1) and mixed-ligand Pd(ki)(mki)·0.5(C6H6) (2) complexes is studied by quantum chemical calculations using the density functional theory. The topological analysis reveals that the electron density distributions are similar in both α- and β-trans-Pd(mki)2 complexes. Based on the analysis of intermolecular interactions it is shown that different molecular geometries of the α and β modifications of trans-Pd(mki)2 results in differences in structure-forming intermolecular contacts and consequently, affects the crystal molecular packing.
