Direct dynamics investigation of the reaction S(3P) + CH4→ CH3+ SH(2Π)

Alves, Tiago Vinicius; Alves, Marcel M.; Roberto‐Neto, Orlando; Ornellas, Fernando R.

doi:10.1016/j.cplett.2013.11.011

Cited by 9 publications

(4 citation statements)

References 44 publications

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“…On the other hand, the metal chelation was modeled only in aqueous solution, because this is the relevant phase for ionic species. The M05-2X functional has been chosen because it is recommended for kinetic calculations by its developers, and its reliability has been independently confirmed by other authors. − It is among the best performing functionals for kinetic calculations in solution, and for modeling reaction energies involving free radicals . The M05 functional was chosen for the Cu involving systems because it was parametrized including both metals and nonmetals, while M05-2X has double the amount of nonlocal exchange (2×) and was parametrized mainly for nonmetals.…”

Section: Computational Detailsmentioning

confidence: 99%

N-Acetylserotonin and 6-Hydroxymelatonin against Oxidative Stress: Implications for the Overall Protection Exerted by Melatonin

et al. 2015

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The protection exerted by N-acetylserotonin (NAS) and 6-hydroxymelatonin (6OHM) against oxidative stress was investigated using the density functional theory. It was found that these compounds are better peroxyl radical scavengers than melatonin itself, Trolox, caffeine, or genistein both in lipid and aqueous solutions. The related kinetic data is provided for the first time. The solvent polarity influences not only the absolute reactivity of NAS and 6OHM toward peroxyl radicals, but also their relative scavenging activity. In addition, they both fully inhibit the oxidative effects of copper-ascorbate mixtures, and (•)OH production via the Haber-Weiss reaction, albeit the effects on the later are only partial. On the basis of comparisons with other melatonin-related compounds, it is proposed that the role of NAS and 6OHM on the overall protection exerted by melatonin against oxidative stress is mainly related to their free radical scavenging activities. Moreover, they increase such protection. The role of the phenol moiety on such activity is demonstrated.

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Section: Computational Detailsmentioning

confidence: 99%

N-Acetylserotonin and 6-Hydroxymelatonin against Oxidative Stress: Implications for the Overall Protection Exerted by Melatonin

et al. 2015

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“…The M05-2X functional was chosen because it is recommended for kinetic calculations by their developers, 35 and it has been successfully used by several independent authors to that purpose. [36][37][38][39][40][41][42][43] In a previous benchmark study it has also been demonstrated to be one of the best performing functionals for kinetic calculations of radicalmolecule reactions in solution. 44 The SMD solvent model has been chosen since its performance for describing solvation energies of both neutral and ionic species, in aqueous and also in non-aqueous solvents, is better than that achieved with other solvent models.…”

Section: Computational Detailsmentioning

confidence: 99%

A combined experimental–theoretical study of the acid–base behavior of mangiferin: implications for its antioxidant activity

et al. 2016

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“…Pentyl ethanoate and water were chosen as solvents to mimic lipid and aqueous environments, respectively. The M05-2X functional has been recommended for kinetic calculations by its developers, and its reliability has been independently confirmed by other authors. − It is among the best performing functionals for kinetic calculations in solution, and for calculating reaction energies involving free radicals . SMD was chosen for mimicking the solvent effects because it can be consistently used for any charged or uncharged solute in any solvent or liquid medium …”

Section: Computational Detailsmentioning

confidence: 99%

Coumarin–Chalcone Hybrids as Peroxyl Radical Scavengers: Kinetics and Mechanisms

Mazzone

Galano

Álvarez-Idaboy

et al. 2016

J. Chem. Inf. Model.

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The primary antioxidant activity of coumarin-chalcone hybrids has been investigated using the density functional and the conventional transition state theories. Their peroxyl radical scavenging ability was studied in solvents of different polarity and taking into account different reaction mechanisms. It was found that the activity of the hybrids increases with the polarity of the environment and the number of phenolic sites. In addition, their peroxyl radical scavenging activity is larger than those of the corresponding nonhybrid coumarin and chalcone molecules. This finding is in line with previous experimental evidence. All the investigated molecules were found to react faster than Trolox with (•)OOH, regardless of the polarity of the environment. The role of deprotonation on the overall activity of the studied compounds was assessed. The rate constants and branching ratios for the reactions of all the studied compounds with (•)OOH are reported for the first time.

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Direct dynamics investigation of the reaction S(3P) + CH4→ CH3+ SH(2Π)

Cited by 9 publications

References 44 publications

N-Acetylserotonin and 6-Hydroxymelatonin against Oxidative Stress: Implications for the Overall Protection Exerted by Melatonin

N-Acetylserotonin and 6-Hydroxymelatonin against Oxidative Stress: Implications for the Overall Protection Exerted by Melatonin

A combined experimental–theoretical study of the acid–base behavior of mangiferin: implications for its antioxidant activity

Coumarin–Chalcone Hybrids as Peroxyl Radical Scavengers: Kinetics and Mechanisms

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