Design, spectroscopy, quantum chemical study and Hirshfeld analysis of single crystal ferrocene-based boronate ester

Abstract Ferrocene-based boronate ester (FeBE), given by the C18H21BFeO2 formula, has been prepared by the reactions of 4,4-Bis(hydroxymethyl)-1-cyclohexene and ferrocene boronic acid and the Dean-Stark system have been used for the remove the water formed during the reaction. The structure of this boronate ester has been characterized using 1H, 13C, and 11B NMR (Nuclear magnetic resonance), FT/IR (Fourier Transform Infrared) spectroscopy, UV/Vis absorption spectroscopy (Ultraviolet Visible spectroscopy), LC-MS/MS spectrometer (Liquid Chromatography with tandem mass spectrometry), elemental analyses, and Single Crystal XRD. Further, the intermolecular H-bonds and π-ring interactions have been demonstrated through 3D-Hirshfeld surface (HS) analysis. The compound has crystallization in the monoclinic space group I2/a, a = 20.74(9), b = 6.05(3), c = 25.12(10) A, β = 90.06(4)°, and V = 3155.0(2)A3 in the unit cell. Further, the molecular geometry, FT/IR frequencies, UV/Vis wavelengths were obtained by using the DFT (Density Functional Theory) with LanL2DZ.