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Table 5 Theoretical descriptors of chemical reactivity for terpenes calculated by Hartree-Fock (HF) with a 6-311G**

From: Quantitative structure-activity relationship of molecules constituent of different essential oils with antimycobacterial activity against Mycobacterium tuberculosis and Mycobacterium bovis

Molecule EHOMO ELUMO GapE m I A μ χ η S ΔGsolv
(eV) (eV) (eV) (Debye) (eV) (eV) (eV) (eV) (eV) (eV) (kcal/mol)
p-Cymene −8.4628 3.8068 4.6560 0.0890 8.4628 −3.8068 2.3280 −2.3280 6.1348 0.1630 7.71
Carvacrol −8.2859 3.9429 4.3431 1.9475 8.2859 −3.9429 2.1715 −2.1715 6.1144 0.1635 1.11
Menthol −10.8438 5.7769 5.0669 2.4083 10.8438 −5.7769 2.5335 −2.5335 8.3104 0.1203 3.63
Thymol −8.3104 3.8640 4.4465 1.8865 8.3104 −3.8640 2.2232 −2.2232 6.0872 0.1643 1.67
  1. E HOMO Energy of the HOMO orbital, E LUMO Energy LUMO orbital, m Dipole moment, GapE ELUMO - EHOMO Gap energy, I Ionization potential, A Electron Affinity, μ Chemical potential χ Electronegativity, ƞ = Chemical hardness, S Chemical softness, ω Electrophilicity, ΔG solv Aqueous solvation energy