A facile approach towards synthesis,characterization, single crystal structure,and DFT study of 5-bromosalicylalcohol |
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Authors: | Rupali Rastogi Nazia Tarannum R J Butcher |
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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. |
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