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

Journal Article · Tue Mar 15 00:00:00 EDT 2016 · Crystallography Reports

DOI:https://doi.org/10.1134/S1063774516020164· OSTI ID:22645577

Rastogi, Rupali ^[1]; Tarannum, Nazia ^[2]; Butcher, R. J. ^[3]

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1. ITM University, Department of Chemistry (India)
2. Ch. Charan Singh University, Department of Chemistry (India)
3. Howard University, Chemistry Department (United States)

5-Bromosalicylalcohol was prepared by the interaction of NaBH{sub 4} 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, {sup 1}H NMR, {sup 13}C 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.

• OSTI ID: 22645577
• Journal Information: Crystallography Reports, Vol. 61, Issue 2; Other Information: Copyright (c) 2016 Pleiades Publishing, Inc.; Country of input: International Atomic Energy Agency (IAEA); ISSN 1063-7745
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
CARBON 13
CRYSTAL STRUCTURE
DENSITY FUNCTIONAL METHOD
FOURIER TRANSFORMATION
INFRARED SPECTRA
MONOCRYSTALS
NUCLEAR MAGNETIC RESONANCE
QUANTUM MECHANICS
THERMODYNAMICS