One-pot ultrasonic synthesis of [Cl(N∩N’)Cu(μCl)2Cu(N∩N’)Cl] dimer, DFT, XRD/HSA-interactions, spectral, Solvatochromism and TG/DTG/DSC analysis

Abstract

In search for new dimer complexes, the [Cl(N∩N’)Cu(μCl)2Cu(N∩N’)Cl] neutral water-soluble dimer complex composed from CuCl2 (normal and bridge chloride) and asymmetry N∩N’ N1,N1-dimethylethane-1,2-diamine ligand was made available. The two structural Cu(μCl2)Cu bridges formation was proved via XRD-diffraction and spectrally, moreover, the complex formula was proved by FAB-MS and elemental analysis, EDX and SEM. The [Cl(N∩N’)Cu(μCl)2Cu(N∩N’)Cl] was isolated as pure trans-Cl2-trans-(N'N’)2 structural isomer and no other isomer were detected. Each Cu(II) center exhibited five-coordinated bonds, two via N-of the asymmetric diamine ligand, one by Cl and the 2μ-Cl to form a very stable kinetic trans-trans isomer, additionally, the lattice of the crystal displayed two polar phases of CMeH–Cl and N-H….Cl long and short hydrogen bonds interactions. The Molecular Electrostatic Potential (MEP) and Hirshfeld surface theoretical dissection (HSA) supported the XRD results in detecting of the [H...Cl] short and long inter H-bonds in the lattice of the dimer. The B3LYP /DFT-IR and optimized structural parameters were matched to their experimental relatives. Moreover, TG/DTG and DSC investigated the thermal behavior of the dimer.