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Table 4 Theoretical thermodynamic and electronic antioxidant indexes of major phenolic components

From: Experimental evaluation of the antioxidant and antitumor activities of thyme and basil essential oils and their phenolic constituents: theoretical antioxidant evaluation

Phenol

BDEO-H Kcal/mol

IP Kcal/mol

PDE Kcal/mol

PA Kcal/mol

ETE Kcal/mol

HOMO eV

ORSD

ORCSD

ORCC

Thymol

78.64

175.03

214.00

343.75

44.56

− 11.542

0.402

0.145

− 0.567

Carvacrol

78.35

175.97

212.77

344.28

43.74

− 11.566

0.400

0.160

− 0.547

Eugenol

75.91

171.32

214.97

339.84

45.73

− 10.043

0.382

0.140

− 0.593

  1. The latter three parameters are unitless
  2. IP Ionization potential, BDEO–H Bond dissociation Energy of phenolic O–H bond, PDA Proton Dissociation Energy, PA Proton Affinity, ETE Electron Transfer Energy, HOMO Highest Occupied Molecular Orbital, ORSD Oxygen Radical Spin Density, ORCSD Oxygen Radical Cation Spin Density, ORCC Oxygen Radical Cation Charge