Synthesis, Crystal Structure, and Quantum Mechanics Studies of Tetrapyridinecopper(I) iodide

Ehab AlShamaileh, Rawhi Al-Far, Muath Atmeh

Abstract


Tetrapyridinecopper(I) iodide, [Cu(C5H5N)4].I, has been synthesized and characterized by single-crystal X-ray diffraction at room temperature: tetragonal with space group I-4, Z =2, a = 12.1801(17) Å, b = 12.1801(17) Å, c = 6.8890(14) Å, V = 1022.0(3) Å3 and R1 = 0.0330 at 293 K. There is one independent molecule in the unit cell and neither hydrogen-halogen interaction (minimum H--I distance= 3.67(6) Å), nor halogen-halogen interaction (minimum I--I distance= 6.8890 (14) Å), was observed, as might be expected. Only weaker π –π interactions exits between cations with centroid to centroid distance of 4.71(8) Å. The overall coordination number of copper(I) in this complex is 4 and this might explain the resistance of copper(I) in this complex to air oxidation. Density Functional Theory (DFT) calculations were carried out on the complex to simulate the lowest energy crystal structure. An excellent agreement was achieved using the B3LYP method. Tetrapyridinecopper(I) iodide shows large dipole moments which makes the complex useful for several applications such as medical imaging, catalysis and petrochemical processes. The asymmetric unit contains one Cu atom, one pyridine molecule and one I atom.

Keywords


Tetrapyridinecopper (I), Crystal Structure, Single Crystal, Pyridine Complex, Copper (I) Iodide, [Cu(C5H5N)4].I., DFT Calculations

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