Synthesis, characterization and density functional theory of a novel dichloro(2-(1-anthracene-9-ylmethyl)-1H-1,2,3-triazole-5-yl) pyridine)Cu(II) and polymeric dichloro(2-(1-anthracene-9-ylmethyl)-1H-1,2,3 -triazole-5-yl)pyridine) Cd(II) complexes

Abstract

A novel dichloro(2-(1-anthracene-9-ylmethyl)-1H-1,2,3-triazole-5-yl) pyridine) Cu(II) and polymeric dichloro(2-(1-anthracene-9-ylmethyl)-1H-1,2,3-triazole-5-yl) pyridine) Cd(II) complex compounds have been synthesizing and characterized them by a different of spectroscopic and physicochemical procedures containing UV–visible, IR spectroscopy, mass spectrometry, NMR spectroscopic techniques, together with fluorescence spectroscopy, X-ray, electrochemistry, conductivity, and magnetic susceptibility measurements alongside Density Functional Theory (DFT) calculations. According to the magnetic moment values achieved for the complex d⁹ [Cu(L)₂Cl₂] gave it an octahedral environment around the copper (II) atom. We confirmed that both [Cu(II)(an-triazole-py)₂Cl₂] and [Cd(II))( an-triazole-py)₂Cl₂] exhibit stable octahedral geometries. The insights gained from DFT elucidated the electronic structures and reactivity of these complexes, providing a solid theoretical foundation for our experimental findings. However, the results of fluorescence spectroscopy recommend that ligand (L) may be an appropriate agent to identify Cadmium ion. So, this kind of material might have prospective use as a Cd⁺² sensor. Both the Cd(II) & copper (II) complex materials exhibition effective emission intensity in comparison with L, since the Cd(II) ions are difficult to oxidize or reduce owing to their stable d¹⁰ configurations. Alternatively, the fluorescent intensity enhancement might be owing to the coordination of free ligand to Cd(II) & Cu(II) decreasing the loss of energy through radiation fewer thermal vibrations of the intra ligand agitated states & owing to a growth in the rigidity of the ligand. Density functional theory (DFT) theory employed as useful in proof the structures of the ligand L (triazole-py)), metal ion complex compounds and examine the quantum chemical properties of this complex. The degree of distortion, T₄ = one and zero for perfect tetrahedral and square-planar geometry, individually. The Cu(II) complex had T₄ = 0.149. This value supported the 3D geometry around the copper (II) complex very close to a square-planar arrangement. The two Cd(II) centers had T₅ = 0.226 & 0.314, respectively. These values supported the square pyramidal (C_4v) environment around the two Cd(II) centers. X-ray diffraction demonstrated that the cadmium ion coordinates to the N₃ atom of the triazolyl group and nitrogen atom of pyridine nucleus, forming five-membered ring. The donating ability of N3-triazolyl is stronger than that of the N-pyridine, due to the shorter Cd–N (triazole) bonds length compared with the Cd–N-pyridine bond, The collective results alongside with the DFT estimations shown a 1:2 (Metal: Ligand) stoichiometric ratio and the complexes framed with geometries [Cu(II)(triazole-py)₂Cl₂] and [Cd(II))( an-triazole-py)₂Cl₂]. However, according to the DFT we found that the order for rating chemical reactivity is as follows: Complexes of Cadmium > Complexes of Copper) > Free Ligand. Metal ion complexes show more reactivity than their free ligand. Having this information can help researchers generate complexes with further power full potential.