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A comparison of the chemical reactivity of naringenin calculated with the M06 family of density functionals

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Figure

Figure 1 A sketch of the molecular structure of the naringeninflavonoid. This figure shows a sketch of the molecular structure ofthe naringenin flavonoid.
Figure 2 Optimized molecular structure of the naringenin flavonoid. This figure displays the optimized molecular structure of the naringeninflavonoid, showing the atoms numbers and symbols.
Table 1 HOMO and LUMO orbital energies (in eV),ionization potentials I and electron affinities A (in eV), andglobal electronegativity χ, total hardness η, and globalelectrophilicity ω of Naringenin calculated with the M06,M06L, M06-2X and M06-HF density functionals and theMIDIY basis set
Table 2 Electrophilic f− and nucleophilic f+ condensed Fukui functions and f(2)(r) over the atoms of the Naringeninmolecule calculated with the M06, M06L, M06-2X and M06-HF density functionals and the MIDIY basis set
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