European Journal of Inorganic Chemistry

Cover image for Vol. 2016 Issue 21

Editor: Karen Hindson, Deputy Editor: Preeti Vashi

Impact Factor: 2.686

ISI Journal Citation Reports © Ranking: 2015: 12/46 (Chemistry Inorganic & Nuclear)

Online ISSN: 1099-0682

Associated Title(s): Angewandte Chemie International Edition, Chemistry - A European Journal, Chemistry – An Asian Journal, ChemistryOpen, ChemCatChem, Zeitschrift für anorganische und allgemeine Chemie

2007_04/2007Mechanistic Analysis of Nucleophilic Substrates Oxidation by Functional Models of Vanadium-Dependent Haloperoxidases: A Density Functional Theory Study (Eur. J. Inorg. Chem. 4/2007)

The cover picture shows four substrates (Cl, Br, I, and dimethyl sulfide) that all pass through nearly identical transition states when oxidized by (hydroperoxido)(oxido)vanadium(V) 2,2'-[(2-hydroxyethyl)imino]diacetate [VO(OOH)Hheida]. The differences in the physical properties of the substrate are represented by the changes in the color scheme for each panel. Despite the different “colors”, certain features of the transition states are always maintained, such as: nearly linear substrate peroxo oxygen bond angles, nucleophilic attack of the substrate on the unprotonated peroxo oxygen atom, and nearly complete hydroperoxo oxygen bond. This work lays the foundation for the development of more effective and potentially stereoselective catalysts based on the biomimetic catalyst V(OOH)Hheida. Details of this computational study can be found in the article by V. L. Pecoraro, and L. De Gioia on p. 515 ff.

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