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.