Novel synthesis, structural characterization, DFT and TDDFT investigation of ‘Butterfly’ like Ag(I)- complex supported by 3-pyrazinyl [1-methyl)imidazolium hexaflurophosphate

Abstract 1-methyl-3-(3-pyrazine)imidazolium hexafluorophosphate, (1.HPF6) and its Ag(I) complexes (2 and 3) have been synthesized and characterized by a series of spectroscopic techniques. Complex 2 has been synthesized using proligand 1.HPF6 after floating the same in methanolic solution of AgPF6 (in 2:1 ratio); whereas complex 3 has been prepared from acetonitrile solution. Finally the solid state structures of 2 and 3 have been established by single crystal X-ray diffraction studies. Interestingly, single crystal X-ray diffraction studies establish 2 as a mononuclear and complex as dinuclear complex where two Ag(I) bridged by two CH3CN (μ2-patern). The asymmetric unit possesses two different types of molecules. Theoretical studies have been performed to inside into the structure. DFT and AIM studies also support the weak Ag–Ag interaction.