Stability and Reactivity of Tocopherols: Theoretical Study †
Abstract
:1. Introduction
2. Methods
3. Results
3.1. Structures
3.2. Dipolar Moment
3.3. Reactivity
4. Conclusions
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Conflicts of Interest
References
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Isoforms | Level | C(5)-C(4)-C(3)-C(2) 1 | C(4)-C(3)-C(2)-C(17) 1 | C(4)-C(3)-C(2)-C(13) 1 |
---|---|---|---|---|
α | B3Lyp/6-31G* | 43.2 | −171.7 | 61.0 |
PM3 | 42.5 | −172.8 | 62.9 | |
B3LYP/6-311++G** [16] | 43.1 | −171.7 | 61.0 | |
B3LYP/6-311++G** [16] | −43.9 | −60.0 | 172.8 | |
β | DFT | 44.1 | −171.3 | 61.3 |
PM3 | 43.8 | −172.1 | 63.9 | |
γ | DFT | 44.7 | −171.7 | 61.2 |
PM3 | 44.0 | −172.9 | 63.8 | |
δ | DFT | 45.8 | −171.9 | 61.0 |
PM3 | 44.7 | −172.9 | 63.9 |
System | α-Tocopherol | β-Tocopherol | γ-Tocopherol | δ-Tocopherol |
---|---|---|---|---|
DFT 1 | 0.80 | 0.99 | 1.02 | 1.19 |
DFT 2 | 0.95 | 1.25 | 1.13 | 1.37 |
PM3 | 0.68 | 0.95 | 0.97 | 0.98 |
System | α-Tocopherol | β-Tocopherol | γ-Tocopherol | δ-Tocopherol |
---|---|---|---|---|
Gas | 0.1948 | 0.1969 | 0.1950 | 0.1928 |
water | 0.1928 | 0.1947 | 0.1925 | 0.1946 |
I | A | χ | µ | η | S | ω | ||
---|---|---|---|---|---|---|---|---|
α-Tocopherol | Gas state | 0.1818 | −0.0130 | 0.0844 | −0.0844 | 0.0974 | 10.2675 | 0.0366 |
Aqueous solution | 0.1900 | −0.0028 | 0.0936 | −0.0936 | 0.0964 | 10.3751 | 0.0454 | |
β-Tocopherol | Gas state | 0.1837 | −0.0132 | 0.0853 | −0.0853 | 0.0984 | 10.1580 | 0.0369 |
Aqueous solution | 0.1916 | −0.0031 | 0.0943 | −0.0943 | 0.0973 | 10.2727 | 0.0457 | |
γ-Tocopherol | Gas state | 0.1843 | −0.0107 | 0.0868 | −0.0868 | 0.0975 | 10.2543 | 0.0386 |
Aqueous solution | 0.1926 | 0.0001 | 0.0963 | −0.0963 | 0.0963 | 10.3891 | 0.0482 | |
δ-Tocopherol | Gas state | 0.1870 | −0.0059 | 0.0906 | −0.0906 | 0.0964 | 10.3724 | 0.0425 |
Aqueous solution | 0.1946 | −0.0001 | 0.0973 | −0.0973 | 0.0973 | 10.2764 | 0.0486 |
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Benbrahim, N.; Zeddour-Brahim, K.; Zizi, Z.; Bengharez, Z. Stability and Reactivity of Tocopherols: Theoretical Study. Chem. Proc. 2023, 14, 20. https://doi.org/10.3390/ecsoc-27-16043
Benbrahim N, Zeddour-Brahim K, Zizi Z, Bengharez Z. Stability and Reactivity of Tocopherols: Theoretical Study. Chemistry Proceedings. 2023; 14(1):20. https://doi.org/10.3390/ecsoc-27-16043
Chicago/Turabian StyleBenbrahim, Nasséra, Kawther Zeddour-Brahim, Zahia Zizi, and Zohra Bengharez. 2023. "Stability and Reactivity of Tocopherols: Theoretical Study" Chemistry Proceedings 14, no. 1: 20. https://doi.org/10.3390/ecsoc-27-16043