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Free Radical Stabilization

Introduction Numerous thermal free radical stabilization techniques are used in the production of highly cross-linked polyethylene (HXLPE) to improve oxidative stability.

The Impact of Free Radical Stabilization Techniques on in vivo Mechanical Changes in Highly Cross-Linked Polyethylene Acetabular Liners

Free Radical Stabilization

Determination of antioxidant properties of extracts including phenolic compound contents with Folin-Ciocalteu method, free radical stabilization capacities using DPPH (1,1-Diphenyl-2picrylhydrazyl) free radical scavenging method, and metal ions chelation using ferrous ions chelation method.

Kapasitas Stabilisasi Radikal Bebas dan Kelasi Ion Metal Ekstrak Air Daun Vernonia amygdalina Del.

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Radical Stabilization sentence examples within radical stabilization energy

radical stabilization energy

The performance of the methods is demonstrated through benchmark calculations on ionization potentials, radical stabilization energies, reaction energies of fragmentations and rearrangements in radical cations, and spin-state energy differences of iron complexes.

Scalable Electron Correlation Methods. 8. Explicitly Correlated Open-Shell Coupled-Cluster with Pair Natural Orbitals PNO-RCCSD(T)-F12 and PNO-UCCSD(T)-F12.

radical stabilization energy

In this work, using various aromaticity indices including anisotropy of the induced current density analysis and nucleus-independent chemical shifts against the radical stabilization energy, we systematically investigated the relationship between aromaticity and the thermodynamic stability of α-methyl heterocyclics.

Antiaromaticity-Promoted Radical Stability in α-Methyl Heterocyclics.

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10.1038/s41598-021-94904-z

Moreover, the indolyl radical stabilization and the presence of unsubstituted indole nitrogen atom are mandatory for the observed antioxidant activity, which strongly depends on the type of the substituent directly connected to the methylene group at the C-3 position.

Synthesis, antioxidant and cytoprotective activity evaluation of C-3 substituted indole derivatives

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10.1021/acs.jctc.0c01129

The performance of the methods is demonstrated through benchmark calculations on ionization potentials, radical stabilization energies, reaction energies of fragmentations and rearrangements in radical cations, and spin-state energy differences of iron complexes.

Scalable Electron Correlation Methods. 8. Explicitly Correlated Open-Shell Coupled-Cluster with Pair Natural Orbitals PNO-RCCSD(T)-F12 and PNO-UCCSD(T)-F12.

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10.1021/acs.joc.1c02050

In this work, using various aromaticity indices including anisotropy of the induced current density analysis and nucleus-independent chemical shifts against the radical stabilization energy, we systematically investigated the relationship between aromaticity and the thermodynamic stability of α-methyl heterocyclics.

Antiaromaticity-Promoted Radical Stability in α-Methyl Heterocyclics.

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10.2147/ORR.S309210

Introduction Numerous thermal free radical stabilization techniques are used in the production of highly cross-linked polyethylene (HXLPE) to improve oxidative stability.

The Impact of Free Radical Stabilization Techniques on in vivo Mechanical Changes in Highly Cross-Linked Polyethylene Acetabular Liners

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10.33774/chemrxiv-2021-4gqbq

These two regularizers slightly degrade the accuracy of conventional MP2 for some small-molecule test sets which are well-known to be sensitive to charge-density distribution (radical stabilization energies, barrier heights, dipole moments, and polarizabilities), most of which have relatively large gaps.

Regularized Second Order Møller-Plesset Theory: A More Accurate Alternative to Conventional MP2 for Noncovalent Interactions and Transition Metal Thermochemistry for the Same Compute Cost

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10.51310/AGRITECHNOLOGY.V3I2.62

Determination of antioxidant properties of extracts including phenolic compound contents with Folin-Ciocalteu method, free radical stabilization capacities using DPPH (1,1-Diphenyl-2picrylhydrazyl) free radical scavenging method, and metal ions chelation using ferrous ions chelation method.

Kapasitas Stabilisasi Radikal Bebas dan Kelasi Ion Metal Ekstrak Air Daun Vernonia amygdalina Del.

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10.2174/1573407217666210223105051

2 kcal/mol in methanol respectively along with the highest value of radical stabilization energy (RSE) 29.

Effect of solvent on antioxidant activity of Zanthoxylum oxyphyllum Edgew and its DFT study

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10.1002/chem.201904020

Here, we show that the number and the nature of metal ions have relatively minor effect on semiquinone stabilization in model proteins, with a single metal ion being sufficient for radical stabilization.

Uno Ferro, a de novo designed protein, binds transition metals with high affinity and stabilizes semiquinone radical anion.

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10.1021/acs.joc.8b03188

The data, reproduced by high accuracy CBS-QB3 computational methods, indicate that both polar and radical stabilization effects play a role in the observed regioselectivities.

Regioselectivity of Hydroxyl Radical Reactions with Arenes in Nonaqueous Solutions.

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10.1007/s00044-019-02452-z

First, driving force resulted from the conversion of nonplanar flavonols to planar radicals accompanied by resonance toward the carbonyl group and H-bond formation with 3-OH and second, radical stabilization by H-bond with ortho hydroxyl group with resonance toward carbonyl or pyrone oxygen.

Structure-antioxidant activity relationships, QSAR, DFT calculation, and mechanisms of flavones and flavonols

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10.1016/J.EURPOLYMJ.2018.11.030

A correlation between the radical stabilization energy of the carbon centered radical intermediate and the chain transfer activation energy could not be established.

Theoretical investigation of thiol-ene click reactions: A DFT perspective

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10.1002/ANIE.201904153

Competition between the two cross-conjugated paths enhances the disjointed character of the SOMOs and results in the confinement of the diradical to the molecular center, enabling a thermodynamic diradical stabilization featuring a half-life of 262 hours.

Stable Cross‐Conjugated Tetrathiophene Diradical

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10.1021/acs.jcim.9b00017

Here we present an enzyme-directed computational methodology for the assessment of thermodynamic reaction profiles and screening for radical stabilization energies (RSEs) for the assessment of catalytic turnovers in radical enzymes.

Radical Stabilization Energies for Enzyme Engineering: Tackling the Substrate Scope of the Radical Enzyme QueE

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10.1007/s00214-019-2475-5

The radical stabilization energies obtained for such general dataset are compared with the experimental data.

Performance of the NOF-MP2 method in hydrogen abstraction reactions

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10.1021/acs.jctc.8b01012

It is demonstrated for radical stabilization energies as well as ionization potentials that the errors caused by the local domain approximations with our default thresholds are negligible.

Scalable Electron Correlation Methods. 6. Local Spin-Restricted Open-Shell Second-Order Møller-Plesset Perturbation Theory Using Pair Natural Orbitals: PNO-RMP2.

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10.1002/anie.201904153

Competition between the two cross-conjugated paths enhances the disjoint character of the SOMOs and provokes the "confinement" of the diradical in the molecular center enabling a thermodynamic diradical stabilization featured by a half-life of 262 hours.

A Stable Tetrathiophene Diradical by Cross-Conjugation.

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10.1002/chem.201901439

Computational calculations helped to rationalize this effect, and a good linear correlation was found with a combination of polar parameters (σ+ ) and the radical stabilization energies of the formed intermediates.

Philicity of Acetonyl and Benzoyl Radicals: A Comparative Experimental and Computational Study.

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10.1016/j.bpj.2019.06.027

This concept of radical stabilization has been unknown to cryptochromes so far but might be highly relevant for other homologs with a tetrad of tryptophans and tyrosines as electron donors.

Time-Resolved Infrared and Visible Spectroscopy on Cryptochrome aCRY: Basis for Red Light Reception.

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Radical Stabilization
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What is/are Radical Stabilization?

Radical Stabilization - Moreover, the indolyl radical stabilization and the presence of unsubstituted indole nitrogen atom are mandatory for the observed antioxidant activity, which strongly depends on the type of the substituent directly connected to the methylene group at the C-3 position. [1] The performance of the methods is demonstrated through benchmark calculations on ionization potentials, radical stabilization energies, reaction energies of fragmentations and rearrangements in radical cations, and spin-state energy differences of iron complexes. [2] In this work, using various aromaticity indices including anisotropy of the induced current density analysis and nucleus-independent chemical shifts against the radical stabilization energy, we systematically investigated the relationship between aromaticity and the thermodynamic stability of α-methyl heterocyclics. [3] Introduction Numerous thermal free radical stabilization techniques are used in the production of highly cross-linked polyethylene (HXLPE) to improve oxidative stability. [4] These two regularizers slightly degrade the accuracy of conventional MP2 for some small-molecule test sets which are well-known to be sensitive to charge-density distribution (radical stabilization energies, barrier heights, dipole moments, and polarizabilities), most of which have relatively large gaps. [5] Determination of antioxidant properties of extracts including phenolic compound contents with Folin-Ciocalteu method, free radical stabilization capacities using DPPH (1,1-Diphenyl-2picrylhydrazyl) free radical scavenging method, and metal ions chelation using ferrous ions chelation method. [6] 2 kcal/mol in methanol respectively along with the highest value of radical stabilization energy (RSE) 29. [7] Here, we show that the number and the nature of metal ions have relatively minor effect on semiquinone stabilization in model proteins, with a single metal ion being sufficient for radical stabilization. [8] The data, reproduced by high accuracy CBS-QB3 computational methods, indicate that both polar and radical stabilization effects play a role in the observed regioselectivities. [9] First, driving force resulted from the conversion of nonplanar flavonols to planar radicals accompanied by resonance toward the carbonyl group and H-bond formation with 3-OH and second, radical stabilization by H-bond with ortho hydroxyl group with resonance toward carbonyl or pyrone oxygen. [10] A correlation between the radical stabilization energy of the carbon centered radical intermediate and the chain transfer activation energy could not be established. [11] Competition between the two cross-conjugated paths enhances the disjointed character of the SOMOs and results in the confinement of the diradical to the molecular center, enabling a thermodynamic diradical stabilization featuring a half-life of 262 hours. [12] Here we present an enzyme-directed computational methodology for the assessment of thermodynamic reaction profiles and screening for radical stabilization energies (RSEs) for the assessment of catalytic turnovers in radical enzymes. [13] The radical stabilization energies obtained for such general dataset are compared with the experimental data. [14] It is demonstrated for radical stabilization energies as well as ionization potentials that the errors caused by the local domain approximations with our default thresholds are negligible. [15] Competition between the two cross-conjugated paths enhances the disjoint character of the SOMOs and provokes the "confinement" of the diradical in the molecular center enabling a thermodynamic diradical stabilization featured by a half-life of 262 hours. [16] Computational calculations helped to rationalize this effect, and a good linear correlation was found with a combination of polar parameters (σ+ ) and the radical stabilization energies of the formed intermediates. [17] This concept of radical stabilization has been unknown to cryptochromes so far but might be highly relevant for other homologs with a tetrad of tryptophans and tyrosines as electron donors. [18]

Free Radical Stabilization

Introduction Numerous thermal free radical stabilization techniques are used in the production of highly cross-linked polyethylene (HXLPE) to improve oxidative stability. [1] Determination of antioxidant properties of extracts including phenolic compound contents with Folin-Ciocalteu method, free radical stabilization capacities using DPPH (1,1-Diphenyl-2picrylhydrazyl) free radical scavenging method, and metal ions chelation using ferrous ions chelation method. [2]

radical stabilization energy

The performance of the methods is demonstrated through benchmark calculations on ionization potentials, radical stabilization energies, reaction energies of fragmentations and rearrangements in radical cations, and spin-state energy differences of iron complexes. [1] In this work, using various aromaticity indices including anisotropy of the induced current density analysis and nucleus-independent chemical shifts against the radical stabilization energy, we systematically investigated the relationship between aromaticity and the thermodynamic stability of α-methyl heterocyclics. [2] These two regularizers slightly degrade the accuracy of conventional MP2 for some small-molecule test sets which are well-known to be sensitive to charge-density distribution (radical stabilization energies, barrier heights, dipole moments, and polarizabilities), most of which have relatively large gaps. [3] 2 kcal/mol in methanol respectively along with the highest value of radical stabilization energy (RSE) 29. [4] A correlation between the radical stabilization energy of the carbon centered radical intermediate and the chain transfer activation energy could not be established. [5] Here we present an enzyme-directed computational methodology for the assessment of thermodynamic reaction profiles and screening for radical stabilization energies (RSEs) for the assessment of catalytic turnovers in radical enzymes. [6] The radical stabilization energies obtained for such general dataset are compared with the experimental data. [7] It is demonstrated for radical stabilization energies as well as ionization potentials that the errors caused by the local domain approximations with our default thresholds are negligible. [8] Computational calculations helped to rationalize this effect, and a good linear correlation was found with a combination of polar parameters (σ+ ) and the radical stabilization energies of the formed intermediates. [9]