Synthesis, XRD, DFT-optimization, MEP and Hirshfeld surface analysis of di-μ-Chloro-bis[chloro(1,10-phenanthroline)Cd(II) dimer

Cadmium(II) dimer complex of type  [Cd2(phen)2Cl4] was made available in a high yield, the structure of the dimer was solved by XRD then optimized via density functional theory (DFT) and  Hirschfield computed methods. The structure parameters like: angles and bonds lengths were compared to their DFT-relatives, Hirschfield surface analysis (HAS), molecular electrostatic potential (MEP) and Mulliken charge populations were also matched to the XRD-packing collected result. The dimer was crystallized in the Triclinic/P-1 system with Z = 4. The two Cd(II) centers in the dimer found to be with a distorted square-pyramidal geometry. Crystallographic data for desired dimer was deposited to the Cambridge Crystallographic Center under CCDC No. 1911235