Experimental and theoretical investigations on electronic structure of 5-(hydroxymethyl)-2-furaldehyde: An antisickling agent identified from terminalia bellirica

Abstract 5-(hydroxymethyl)-2-furaldehyde is a biologically important compound, which is characterized in spectroscopic analytical techniques with benefit of high-level quantum chemical calculations. The optimized molecular geometry, vibrational properties, electronic properties, and chemical shifts of 5-(hydroxymethyl)-2-furaldehyde were simulated via Density Functional Theory (DFT) active with suitable basis sets. Furthermore, Hirshfeld surface analysis, ionization potential, electronic affinities, natural bond orbitals (NBO), molecular electrostatic potential energy surfaces (MESP) in addition thermo dynamical parameters of 5-(hydroxymethyl)-2-furaldehyde were calculated and comprehensively discussed. The experimental and theoretical findings of 5-(hydroxymethyl)-2-furaldehyde were shown excellent coincidence, by this means of confirming the molecular structure.