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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