Binuclear Ag(I) and Cu(I)-complexes supported by imidazo[1,2-α]pyrimidine; synthesis, structure and DFT studies

Abstract

Imidazo[1,2-α]pyrimidine, (1) was synthesized by a modified pathway through a neat reaction; corresponding Ag(I) complex (2) and Cu(I) complex (3) have been synthesized at room temperature and characterized by a series of spectroscopic techniques. Complex 2 has been synthesized after floating in the acetonitrile solution of ligand 1 into AgPF6; Cu(I) complex (3) has been synthesized by the transmetallation method. Finally, the solid state structure of 2 has been established by single crystal X-ray diffraction studies. The molecule 2 possesses ‘bicyclo’ like geometry. The formulation of 3 was supported by elemental analysis and HR-mass spectral studies. Interestingly, single crystal X-ray diffraction studies establish 2 as a dinuclear Ag(I) complex where each Ag(I) is coordinating by three Npym (pym = pyrimidine) from each ligand. Though the ligand is nonluminescent, yet Ag(I) complex (2) and Cu(I) complexes (3) are luminescent this may be due to closed cell d10-d10 interactions. DFT studies were also done to insight into the structures which also support the weak Ag(I)--Ag(I) and Cu(I)--Cu(I) interactions.