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 Insight of Antioxidant Properties of Non-phenolic Terpenoids Containing in Essential Oils Extracted from the Buds of Cleistocalyx operculatus: A DFT study (SCIE)
Tác giả hoặc Nhóm tác giả: Thi Chinh Ngo, Duy Quang Dao, Nguyen Minh Thong, Pham Cam Nam
Nơi đăng: RSC Advances; Số: 6;Từ->đến trang: 30824-30834;Năm: 2016
Lĩnh vực: Khoa học; Loại: Bài báo khoa học; Thể loại: Quốc tế
TÓM TẮT
Antioxidant properties of 21 non-phenolic terpenoids containing in essential oil extracted from the buds of Cleistocalyx operculatus have been investigated using density functional theory (DFT)-based computational methods. The C–H bond dissociation enthalpy (BDE), proton dissociation enthalpy (PDE), proton affinity (PA), electron transfer enthalpy (ETE) and ionization energy (IE) were calculated in the gas phase and in two different solvents (water and ethanol) at the ROB3LYP/6-311++G(2df,2p)//B3LYP/6-311G(d,p) model chemistry and the PM6 method for the latter. Quantum chemical descriptors like chemical potential (µ), chemical hardness (η), global electrophilicity (ω) were calculated in order to evaluate the reactivity and stability of all studied compounds. The interaction of HOO● radical with α-terpinene, an example molecule, was also studied in detail by establishing potential energy surface (PES). As a result, a kinetic concurrence between H-abstraction reaction at the weakest C−H bond and addition reactions at C=C double bonds was clarified. On the basis of this mechanism, the antioxidant capacity may happen via the termination-enhancing process. Among the studied compounds, α-terpinene, γ-terpinene, cembrene and abieta-7,13-diene represent as potential antioxidants.
ABSTRACT
Antioxidant properties of 21 non-phenolic terpenoids containing in essential oil extracted from the buds of Cleistocalyx operculatus have been investigated using density functional theory (DFT)-based computational methods. The C–H bond dissociation enthalpy (BDE), proton dissociation enthalpy (PDE), proton affinity (PA), electron transfer enthalpy (ETE) and ionization energy (IE) were calculated in the gas phase and in two different solvents (water and ethanol) at the ROB3LYP/6-311++G(2df,2p)//B3LYP/6-311G(d,p) model chemistry and the PM6 method for the latter. Quantum chemical descriptors like chemical potential (µ), chemical hardness (η), global electrophilicity (ω) were calculated in order to evaluate the reactivity and stability of all studied compounds. The interaction of HOO● radical with α-terpinene, an example molecule, was also studied in detail by establishing potential energy surface (PES). As a result, a kinetic concurrence between H-abstraction reaction at the weakest C−H bond and addition reactions at C=C double bonds was clarified. On the basis of this mechanism, the antioxidant capacity may happen via the termination-enhancing process. Among the studied compounds, α-terpinene, γ-terpinene, cembrene and abieta-7,13-diene represent as potential antioxidants.
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