Solid-state supramolecular architectures of a series of Hg(ii) halide coordination compounds based on hydroxyl-substituted Schiff base ligands

Abstract

Crystal engineering of coordination complexes has become an important research domain of modern inorganic chemistry. Herein, six Hg(II) coordination compounds containing 2-((pyridin-3-ylmethylene)amino)phenol and 4-((pyridin-4-ylmethylene)amino)phenol ligands were synthesized and characterized by single crystal X-ray crystallography and spectroscopic techniques. The crystal structure of these coordination compounds was studied using geometrical, Hirshfeld analyses as well as theoretical calculations. The results revealed the contribution of π-stacking, as well as hydrogen bonding interactions in the supramolecular architecture of these coordination compounds. This study may provide further insight into elucidating the role of weak non-covalent interactions on the supramolecular assembly of metalcontaining compounds. Salehi, S.;Bauzá, A.;Flanagan, K. J.;:Solid-state supramolecular architectures of a series of Hg(ii) halide coordination compounds based on hydroxyl-substituted Schiff base ligands.CrystEngComm 21, 6301-6312.

Zn(II) Heteroleptic Halide Complexes with 2-Halopyridines: Features of Halogen Bonding in Solid State

“…For estimation of the energies of hypothetic XB in 1 – 9 , we applied an approach that was successfully used by us [ 48 , 49 , 50 , 51 ] and other researchers [ 52 , 53 , 54 , 55 , 56 , 57 ] for relevant supramolecular systems: atomic coordinates for model clusters were obtained by XRD and used for DFT calculations and computation of the properties of electron density in the bond critical points (3, −1) within the Quantum Theory of Atoms in Molecules (QTAIM) method, “as is”, without optimization (we did not use fully relaxed geometries because we were interested in evaluating the interactions as they stood in the solid state instead of finding the most global minimum energy of the complex, see Computational Details section for details). Results are summarized in Table 3 ; their graphical visualizations are presented in Figure 4 and Figure S23 , Supplementary Materials .…”

Synthesis, characterization, and crystal structure analysis of Zn(II) and Cd(II) coordination compounds containing 4-((pyridin-4-ylmethylene)amino)phenol Schiff-base ligand

“…In 1 and 2 the complex molecules are unsymmetrical (however some degree of pseudo-symmetry can be found), so the asymmetric part contains one molecule; in 3 the complex is C2-symmetrical, central Cd ion lies across crystallographic two-fold axis in the space group Pba2, and only one ligand molecule and one solvent -methanol molecule is symmetry-independent. This last complex is isostructural with Hg complexes (with I and Br) [32]. The molecular structure of all three compounds shows discrete mononuclear four-coordinate zinc(II) or cadmium(II) units, coordinated by two pyridyl nitrogen atoms of two different L 4-OH ligands and two terminal halide ions.…”

“…For compounds 2 and 3, while they are pseudo-polymorphs, they exhibiting both striking similarities as well as some significant differences in their supramolecular structure. In the crystal structure of 2, discrete neutral [Cd(L)2I2] units are linked to each other, along the crystallographic a-direction, through pyridylπ-πpyridyl (ring centroid to ring centroid distance =3.975 Å), pyridylC-Hꞏꞏꞏπphenyl and Iꞏꞏꞏπpyridyl interactions, Table 4 and Figure 3 are all 1D coordination polymers with a four-coordinate seesaw and five-coordinate square pyramid geometries [32,48]. These differences are also observed for the [Hg(L 4-OH/F/Cl/Br/I )2I2] series which the data are presented in Table 5.…”

“…As a continuation of our research interest toward the understanding of the supramolecular organization of group IIB coordination compounds [31][32][33], three new crystal structures, namely [Zn(L)2Cl2], [Cd(L)2I2] and [Cd(L)2I2]•MeOH, containing the 4-((pyridin-4-ylmethylene)amino)phenol (L 4-OH ) ligand were synthesized and then characterized using spectroscopic techniques and single crystal X-ray crystallography. The crystal structures of these complexes, as well as the related compounds, were investigated using geometrical, Hirshfeld surface analyses and theoretical calculations.…”

“…Zn(L)2Cl2] (1), [Cd(L)2I2] (2), and [Cd(L)2I2]•MeOH (3) were synthesized according to the reported procedure by some of us[32].…”