EPR spectrum of a radical from a nontypical antioxidant

Aliaga, Carolina; Rezende, Marcos Caroli

doi:10.1002/mrc.4070

Cited by 3 publications

(6 citation statements)

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“…The LUMO is located on the benzylic ring. This result is in agreement with EPR spectroscopy analysis . Concerning DABBF most stable configuration ( meso ‐DABBF), the energy difference between the HOMO (green) and the LUMO (yellow) is 3.10 (3.12) eV.…”

Section: Resultssupporting

confidence: 89%

“…In Table , we present the bond lengths from our calculations; the geometry we obtained is in good agreement with previous studies on ABF analogs . The calculated bond length is 1.62 Å, which is also in agreement with the experimental value of 1.596 Å .…”

Section: Resultssupporting

confidence: 89%

“…[63] In Table 1, we present the bond lengths from our calculations; the geometry we obtained is in good agreement with previous studies on ABF analogs. [48,[64][65][66] The calculated bond length is 1.62 Å , which is also in agreement with the experimental value of 1.596 Å . [63] The dynamic covalent bond is much longer than an ordinary 1.54 Å sp 3 carbon[snond]carbon bond.…”

Section: Dabbf Dynamic Covalent Bondsupporting

confidence: 81%

“…This result is in agreement with EPR spectroscopy analysis. [66] Concerning DABBF most stable configuration (meso-DABBF), the energy difference between the HOMO (green) and the LUMO (yellow) is 3.10 (3.12) eV. HOMO-LUMO charge density localization, as expected by the dynamic structure stability, is distributed between the two ABF monomers, as we show in Figure 3b.…”

Section: Dabbf Dynamic Covalent Bondmentioning

confidence: 61%

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Dynamic covalent bond from first principles: Diarylbibenzofuranone structural, electronic, and oxidation studies

2017

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A structure that can self-heal under standard conditions is a challenge faced nowadays and is one of the most promising areas in smart materials science. This can be achieved by dynamic bonds, of which diarylbibenzofuranone (DABBF) dynamic covalent bond is an appealing solution. In this report, we studied the DABBF bond formation against arylbenzofuranone (ABF) and O reaction (autoxidation). Our results show that the barrierless DABBF bond formation is preferred over autoxidation due to the charge transfer process that results in the weakly bonded superoxide. We calculated the electronic and structural properties using total energy density functional theory. © 2017 Wiley Periodicals, Inc.

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Section: Resultssupporting

confidence: 89%

Section: Resultssupporting

confidence: 89%

Section: Dabbf Dynamic Covalent Bondsupporting

confidence: 81%

Section: Dabbf Dynamic Covalent Bondmentioning

confidence: 61%

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Dynamic covalent bond from first principles: Diarylbibenzofuranone structural, electronic, and oxidation studies

2017

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“…Finally, we should not forget the location of the peroxyl radicals, which are crucial partners in the inhibition reaction. Aliaga et al [ 122 , 123 , 124 , 125 , 126 ] approached the problem by employing a series of nitroxide radical derivatives and probes of variable hydrophobicity to investigate the importance of the distribution and orientation of the probe and substrate in microheterogeneous media, concluding that the orientation and buoyancy ability of radicals may also play a crucial role in the fate of the inhibition reaction. Therefore, quantification on how antioxidants and lipid radicals distribute in emulsions and their relative orientation at the interface is central for understanding and ranking their efficiencies in inhibiting lipid oxidation.…”

Section: Lipid-based Emulsions: Preparation Physical Stability Amentioning

confidence: 99%

Polyphenolic Antioxidants in Lipid Emulsions: Partitioning Effects and Interfacial Phenomena

Losada‐Barreiro

Paiva‐Martins

2021

Foods

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The autoxidation of lipids in complex systems such as emulsions or biological membranes, although known to occur readily and to be associated with important pathological events, is lacking in quantitative data in spite of the huge efforts that have been made in attempting to unravel the complex mechanisms of lipid oxidation and its inhibition by antioxidants. Lipids are present as oil-in-water emulsions in many foods and pharmaceutical formulations, and the prevalent role of the interfacial region is critical to understand the antioxidant behavior and to correctly interpret antioxidant efficiencies. The aim of this review is to summarize the current knowledge on the chemical fate of antioxidants before they react with peroxyl radicals. Many researchers highlighted the predominant role of interfaces, and although some attempts have been made to understand their role, in most instances, they were essentially qualitative and based on putative hypotheses. It is only recently that quantitative reports have been published. Indeed, knowledge on the effects of relevant experimental variables on the effective concentrations of antioxidants is necessary for a successful design of alternate, effective antioxidative solutions.

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Advances in the control of lipid peroxidation in oil-in-water emulsions: kinetic approaches ^†

Bravo‐Díaz

2022

Critical Reviews in Food Science and Nutrition

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EPR spectrum of a radical from a nontypical antioxidant

Cited by 3 publications

References 11 publications

Dynamic covalent bond from first principles: Diarylbibenzofuranone structural, electronic, and oxidation studies

Dynamic covalent bond from first principles: Diarylbibenzofuranone structural, electronic, and oxidation studies

Polyphenolic Antioxidants in Lipid Emulsions: Partitioning Effects and Interfacial Phenomena

Advances in the control of lipid peroxidation in oil-in-water emulsions: kinetic approaches ^†

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EPR spectrum of a radical from a nontypical antioxidant

Cited by 3 publications

References 11 publications

Dynamic covalent bond from first principles: Diarylbibenzofuranone structural, electronic, and oxidation studies

Dynamic covalent bond from first principles: Diarylbibenzofuranone structural, electronic, and oxidation studies

Polyphenolic Antioxidants in Lipid Emulsions: Partitioning Effects and Interfacial Phenomena

Advances in the control of lipid peroxidation in oil-in-water emulsions: kinetic approaches †

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Advances in the control of lipid peroxidation in oil-in-water emulsions: kinetic approaches ^†