A density functional theory investigation of the bromide oxidation mechanism by a vanadium bromoperoxidase model complex
β Scribed by Hossein Eshtiagh-Hosseini; Mohammad Reza Housaindokht; Mohammad Chahkandi; Ali Morsali
- Book ID
- 106547762
- Publisher
- Springer
- Year
- 2010
- Tongue
- English
- Weight
- 689 KB
- Volume
- 35
- Category
- Article
- ISSN
- 0340-4285
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## Abstract Density functional theory has been used to investigate the structural, electronic, and reactivity properties of an established functional model for vanadiumβdependent haloperoxidases, K[VO(O~2~)Hheida] (Hheida^2β^ = 2,2β²β[(2βhydroxyethyl)imino]diacetate). Possible solution species were
Quantum chemical calculations using the density functional theory were performed to model the mechanism of selective catalytic reduction of NO by NH on a supported 3 vanadium oxide monolayer. In the first step, the adsorption of NH on a bimetallic 3 cluster representative of vanadium oxide, containi