The coordination of a multidentate NxOy-donor (x and y ≤ 2) oxazolidine-based ligand with Cd(II) and Hg(II); structural, spectral, and theoretical studies

Abstract

Two binuclear complexes, fac-[Cd2(AEPC)2(μ-Cl)2Cl2] ( 1 ) and [Hg2(AEPC)2(μ-Cl)2Cl2] ( 2 ), of 2-(2-(pyridin-2-yl)oxazolidin-3-yl)ethanol (AEPC) were prepared and identified by elemental analysis, FT-IR, 1H NMR spectroscopies, and single-crystal X-ray diffraction. All coordination modes of 2-(pyridin-2-yl)oxazolidine derivatives were studied by analysis of the Cambridge Structural Database (CSD) for determination of coordination behaviors of the AEPC ligand with metals. In the crystal structure of 1 , the cadmium ion has a distorted octahedral geometry and CdN2OCl3 environment in which each ligand acts as an NN′O-donor. In the crystal structure of 2 , the AEPC acts as NN′-donor toward the mercury ion to form a square-pyramidal geometry with three chloride ions. Each complex contains four chiral centers with a center of inversion and Ci symmetry. In the crystal networks of the complexes, the alcohol groups of the ligands participate in hydrogen bonding and form R44(28) and R66(44) hydrogen bond motifs (observed for 1 ). In addition to the hydrogen bonds, the crystal network is stabilized by π—π stacking interactions between pyridine rings of the AEPC ligands of adjacent complexes. The thermodynamic stability of the isolated complexes and their charge distribution patterns were studied by DFT and NBO analysis.