✦ LIBER ✦

Chemical Involvement of Solvent Water Molecules in Elementary Steps of the Fenton Oxidation Reaction

✍ Scribed by Bernd Ensing; Francesco Buda; Peter Blöchl; Evert J. Baerends

Publisher: John Wiley and Sons
Year: 2001
Tongue: English
Weight: 78 KB
Volume: 40
Category: Article
ISSN: 0044-8249
DOI: 10.1002/1521-3773(20010803)40:15<2893::aid-anie2893>3.0.co;2-b

No coin nor oath required. For personal study only.

✦ Synopsis

The spontaneous formation of the contested ferryl ion is evident in ab initio molecular dynamics calculations on the Fe /H O system in aqueous solution (Fenton reagents). Not only is the ferryl ion preferred over the hydroxyl radical as the active oxidative species, but the solvent water molecules play a crucial role in the mechanism. The picture shows the unit cell containing the iron complex surrounded by solvent water molecules 1.8 ps after the start of the simulation, when the ferryl ion is being formed (blue: iron, red: oxygen, white: hydrogen).

📜 SIMILAR VOLUMES

Chemical Involvement of Solvent Water Mo

Chemical Involvement of Solvent Water Molecules in Elementary Steps of the Fenton Oxidation Reaction

✍ Bernd Ensing; Francesco Buda; Peter Blöchl; Evert J. Baerends 📂 Article 📅 2001 🏛 John Wiley and Sons 🌐 English ⚖ 77 KB 👁 1 views

1,3-Dipolar Cycloaddition or Nucleophili

1,3-Dipolar Cycloaddition or Nucleophilic Addition: Influence of Solvents and Nature of Substituents in the Reagent and Substrate Molecules on the Reaction of 4,5-Dihydro-1H-imidazole 3-Oxides with Alkynes.

✍ Sergey A. Popov; Vladimir A. Reznikov 📂 Article 📅 2006 🏛 John Wiley and Sons ⚖ 22 KB 👁 1 views

## Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.