razieh razavi

The delivery of tyrosol by BN-nanotube was investigated by density functional theory in the gas phase. The antioxidant activity of tyrosol was investigated in the gas phase and water. The effects of NHMe, OMe, and tert-butyl substituents on the antioxidant activity and delivery of tyrosol were investigated. Results showed that BN-nanotube interacted with tyrosols effectively and adsorption of tyrosol derivatives on BN-nanotube were exothermic and possible from the energetic viewpoint. Also, replacement of the NHMe group at the x position of tyrosol was suitable scheme the sensitivity of tyrosol toward BN-nanotube surface. The NHMe and OMe substitutions decreased the BDE and IP values and increased the antioxidant activity of tyrosol. The BDE an IP values of tyrosols have linear dependencies with Ead values of tyrosols. These linear dependencies proposed the novel tyrosol derivatives with high level of antioxidant activity.