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Abstract
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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.
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