A facile approach towards synthesis, characterization, single crystal structure, and DFT study of 5-bromosalicylalcohol

Abstract

5-Bromosalicylalcohol was prepared by the interaction of NaBH₄ and 5-bromosalicylaldehyde. The use of sodium borohydride makes the reaction easy, facile, economic and does not require any toxic catalyst. The compound is characterized by FTIR, ¹H NMR, ¹³C NMR, TEM and ESI-mass spectra. Crystal structure is determined by single crystal X-ray analysis. Quantum mechanical calculations of geometries, energies and thermodynamic parameters are carried out using density functional theory (DFT/B3LYP) method with 6-311G(d,p) basis set. The optimized geometrical parameters obtained by B3LYP method show good agreement with experimental data.