1. Tri-nuclear copper-cadmium complexes of a N2O2-donor ligand with the variation of counter anions: Structural elucidation and theoretical study on inter-molecular interactions.
- Author
-
Ganguly, Sayantan, Bauzá, Antonio, Frontera, Antonio, and Ghosh, Ashutosh
- Subjects
- *
CRYSTAL structure , *ELECTRIC potential , *SINGLE crystals , *ANIONS , *SCHIFF bases , *CADMIUM compounds , *COORDINATION polymers , *COPPER ions - Abstract
Four new trinuclear hetero-metallic complexes, [(CuL) 2 (μ-X) 2 Cd] where X = Cl, Br, I and NO 3 have been synthesized using N 2 O 2 donor Schiff base ligand and structurally characterized. Non-covalent interactions (i.e. π···π, C H···O and Cu···Cu interactions) of the molecules have been characterized by means of high level DFT calculations. • Four new tri-nuclear copper(II)-cadmium(II) complexes have been synthesized. • All of the complexes have been structurally characterized. • Extensive non-covalent interactions have been observed in all of four complexes. • An exclusive C H···O interaction has been observed in crystal packing of complex 4. • These interactions have been investigated by high level DFT calculations. Four new tri-nuclear hetero-metallic copper(II)-cadmium(II) complexes [(CuL) 2 CdCl 2 ] (1), [(CuL) 2 CdBr 2 ] (2), [(CuL) 2 CdI 2 ] (3) and [(CuL) 2 Cd(NO 3) 2 ] (4) have been synthesized using [CuL] as "ligand complex" (where H 2 L = N,N′-bis(2-hydroxynaphthyl-methylidene)-1,3-propanediamine) and characterized by elemental analysis, IR, UV–Vis spectroscopy and single crystal X-ray diffraction studies. Crystal structure analyses reveal that all four complexes consist of a tri-nuclear moiety in which two square-pyramidal [CuL] units are bonded to a central Cd(II) ion through double phenoxido bridges. The Cd(II) is in a six-coordinate octahedral environment being bonded additionally to two mutually trans chloride (in 1), bromide (in 2), iodide (in 3) and oxygen atoms of nitrate (in 4) ions. Presence of several non-covalent interactions (i.e. π···π, C H···O and Cu···Cu interactions) has been observed in the crystal packing of all the four molecules that assist the formation of 1D supramolecular assemblies in the solid state. The interactions were investigated by means of high level DFT calculations (PBE0-D3/def2-TZVP) with the help of TURBOMOLE 7.0 program, characterized using Bader's theory of "atoms-in-molecules" (AIM) and rationalized using molecular electrostatic potential (MEP) surface calculations. [ABSTRACT FROM AUTHOR]
- Published
- 2019
- Full Text
- View/download PDF