This present research makes in attention the synthesis of an organic inorganic hybrid compound with new tetranuclear anionic bromobismuthates with formula: [C12H20N2]2Bi4Br16•2H2O by slow evaporation at room temperature. It is characterized by X-ray diffraction. Indeed, this compound crystallizes in the monoclinic space group; P21/c with the following parameters: a = 12.3534(6), b = 24.0296(9), c = 17.8715(8) Å, β= 92.302(5)°, V = 5300.8(4) Å3 and Z = 4. The crystal structure consists of discrete [Bi4Br16]4− cluster and two kinds of the 2-phenylethylpiperazinium cations. The crystal structure is stabilized through intermolecular N–H…Br, C–H…Br and N–H…O hydrogen bonds and Br…Br interactions. The vibrational absorption bands were identified by infrared spectroscopy. Moreover, computational studies are also performed using DFT calculations at B3LYP/6311++G(2df,2p) level of theory to understand the typical conformers of 2-phenylethylpiperazine and their proton affinities. Indeed, the molecular orbital calculations such as HOMO-LUMO and molecular electrostatic potential (MEP) surfaces have been calculated. Crystal structure analysis was supported with the Hirshfeld surface (HS) analysis and fingerprint plots enabled the identification of the significant intermolecular interactions. The Hirshfeld surface analysis of intermolecular interactions confirmed that the contacts: Br…H/H…Br and H…H make the largest contribution to the HS and play a dominant role in the crystal structure of the investigated compound.
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