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

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 H-1, C-13, and B-11 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 pi-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) angstrom, beta = 90.06(4)degrees, and V = 3155.0(2)angstrom(3) 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. (C) 2021 Elsevier B.V. All rights reserved.

Automated summary

A ferrocene-based boronate ester was synthesized and characterized, with the molecular structure analyzed by various techniques, demonstrating intermolecular interactions.