Theoretical approach to the molecular structure, chemical reactivity, molecular orbital analysis, spectroscopic properties (IR, UV, NMR), and NBO analysis of deferiprone

Abstract

In this investigation, the structural, electronic properties, 13C and 1H NMR parameters and the first hyperpolarizability of deferiprone are computed in the gas phase and various solvents at the M062X/6-311++G(d,p) level of theory. The solvent effect on the structural parameters, frontier orbital energies, 13C and 1H NMR parameters is also explored based on a polarizable continuum model. These consequences specify that the polarity of solvents affects the structures and spectroscopic properties of deferiprone. 1H and 13C NMR chemical shifts are evaluated by employing the gauge-invariant atomic orbital method. NBO analysis is exploited to examine the hybridization of atoms, atomic charges, and their second order stabilization energy within the molecule.