Spectroscopic, structural and DFT studies of luminescent Pt(II) and Ag(I) complexes with an asymmetric 2,2′-bipyridine chelating ligand

A new unsymmetrically substituted 2,2′-bipyridine ligand, 5-methyl-5′-carbomethoxy-2,2′-bipyridine (L) was isolated from the dry distillation of copper(II) complex, mono-aqua-bis(trans-5-methyl-pyridine-2-carboxylato-N,O)copper(II). The ligand fully characterized. spectroscopic and single-crystal X-ray diffraction (SCXRD) studies coordination compounds with platinum(II) silver(I); cis-Pt(L)Cl2 (1) [Ag(L)2]PF6 (2), respectively are reported. In 1, Pt centre coordinates to tertiary N atoms two chloride ions form a neutral square-planar sphere, while in 2, Ag(I) is coordinated by ligands through generate cationic flattened tetrahedron geometry which mean planes intersect each other at 50.93°. pyridine rings nearly coplanar as revealed torsion angle N2-C7-C6-N1 1.32(5)°. both complexes, L acts chelating pyridyl atoms. molecular units stacked head-to-tail fashion Pt···Pt separation 3.5 Å. Supramolecular self-assembly extensive intermolecular contacts C‒H···Cl C‒H···O between adjacent results an infinite two-dimensional flattened-out herringbone structure crystalline state. interconnected running parallel other. Both complexes fluorescent solution have emission maxima UV-Vis regions, very important property for optoelectronic applications. DFT (density functional theory) TD-DFT (time-dependent-DFT) calculations were performed B3LYP/6-311+G(d,p)/LANL2DZ level explore structural, electronic, properties compare experimental results. orbitals (MOs) carried out same level.