A novel metal-ligand Iodo-bridged Lead(II) compound: Synthesis, crystal structure, thermal properties, and DFT calculations of [Pb(dmp)I ₂]_n

A novel 1D Pb^II coordination polymer [Pb(dmp)I₂] _n (1) (dmp = 2,9-dimethyl-1,10-phenanthroline) containing a Pb ₂-(μ-I)₂ unit was synthesized and characterized by elemental analysis, IR, ¹H NMR, and ¹³C NMR spectroscopy and studied by thermal, analysis as well. as X-ray crystallography. The single-crystal X-ray data show that the coordination number of Pb^II ions is six, i.e. PbN₂I₄ with "stereo-chemically active" electron lone pairs, and the coordination, sphere is asymmetrical. They also show that the chains interact with each other through π-π stacking interactions, which create a 3D framework. The structure of the title complex has been optimized by density functional theory calculations. The calculated structural, parameters and the IR spectra of the title complex are in agreement with the crystal, structure.