Abstract
Reaction of zinc acetate, potassium thiocyanate and the ligand 3-ampy gave the discrete tetrahedral complex [Zn(NCS)2(3-ampy)2] in which 3-ampy chelates in a monodentate fashion through its pyridine-N atom. It was characterized by single crystal X-ray diffraction, infrared, and elemental analysis. Density Functional Theory calculations were performed in order to gain insights into the role of weak molecular interactions in the complex that influence the self-assembly process and crystal packing. X---H (X = H, C, N and S) inter-actions. S-H interactions (30.2%) were found to be the main interactions that hold the molecules in the crystal structure. Furthermore, the thermolysis of the complex was studied in order to evaluate whether it was suitable as a precursor for zinc sulphide.
Highlights
IntroductionSustained scientific interest in the coordination chemistry of N-heterocyclic ligands, in particular pyridine-based compounds, is due to the characteristic
Considering the coordination ability and properties of zinc, 3-aminopyridine and SCN−, and in continuation of our interest in the synthesis of coordination polymers of heterocyclic N-donor ligands with pseudohalide co-ligands, which have been found to have interesting structures and properties [22] [23], we report the synthesis of a Zn(II) complex of 3-aminopyridine with thiocyanate as co-ligand
The HOMO of the complex is concentrated on the C-S and N-C bonds on one of the thiocyanate groups while the LUMO is distributed on the two pyridine cycles
Summary
Sustained scientific interest in the coordination chemistry of N-heterocyclic ligands, in particular pyridine-based compounds, is due to the characteristic. Introduction of different substituents on these ligands can introduce diverse electronic, steric and conformational properties to both the ligand and the complexes thereof. Aminopyridine derivatives are rigid ligands that have received much attention in the synthesis of coordination compounds and coordination polymers due to their diverse coordination modes, properties and applications in Pharmacy, medicine, dyes, and because they are suitable chelating ligands in a variety of inorganic and organometallic applications. In the presence of potentially bridging pseudohalides, such as thiocyanate, azide, dicyanamide etc., coordination polymers and 3D structures have been achieved [1]-[7]
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