SUPPORTING INFORMATION

Comparative Study of the Radical Scavenging Behavior of Ascorbic Acid,

BHT, BHA and Trolox: Experimental and Theoretical StudyHoussem BOULEBD

Laboratoire des Produits Naturels d’Origine Végétale et de Synthèse Organique. Faculté des Sciences

Exactes, Campus de Chaabat Ersas, Université des frères Mentouri-Constantine. Constantine 25000,

Algeria.

E-mail  : boulebd.houssem@umc.edu.dz.

Table of Contents Page

Fig. S1. Optimized molecular geometries of the studied compounds with OH

bond lengths and intramolecular hydrogen-bondsS1

Fig. S2. Antiradical mechanisms of Asc, BHT, BHA and Trolox in gas-

phase, ethanol and water.S2

Table S1. Molecular descriptors of Asc, BHT, BHA and Trolox obtained at

B3LYP/6-311G(d,p) level of theory.S3

Fig. S1. Optimized molecular geometries of the studied compounds with OH bond lengths

and intramolecular hydrogen-bonds.

S1

Fig. S2. Antiradical mechanisms of Asc, BHT, BHA and Trolox in gas-phase, ethanol and

water.

S2

Table S1. Molecular descriptors of Asc, BHT, BHA and Trolox obtained at B3LYP/6-

311G(d,p) level of theory.

Molecular

descriptorsMedium Asc BHT 2-BHA 3-BHA Trolox

Electronegativity

Gas-phase 3.60 2.94 2.83 2.88 2.89

Ethanol 3.63 3.07 3.03 3.01 3.02

Water 3.63 3.08 3.05 3.02 3.03

Softness

Gas-phase 0.19 0.18 0.19 0.19 0.20

Ethanol 0.19 0.18 0.19 0.19 0.20

Water 0.19 0.18 0.19 0.19 0.20

Hardness

Gas-phase 2.70 2.81 2.63 2.64 2.50

Ethanol 2.69 2.81 2.64 2.64 2.54

Water 2.69 2.81 2.64 2.64 2.55

Electrophilic

index

Gas-phase 2.40 1.54 1.52 1.57 1.66

Ethanol 2.44 1.68 1.74 1.72 1.79

Water 2.44 1.69 1.76 1.73 1.80

S3