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Ab Initio Study of the Reactions between a Series of Substituted Singlet Nitrenium Ions and Water

✍ Scribed by Marquez, Manuel; Marí, Frank; Gonzalez, Carlos A.

Book ID
126988349
Publisher
American Chemical Society
Year
1999
Tongue
English
Weight
118 KB
Volume
103
Category
Article
ISSN
1089-5639

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Concerning the reaction between singlet nitrenium ions and water: A computational investigation on competitive reaction paths
✍ Paola Facchini; Felice Grandinetti 📂 Article 📅 2003 🏛 John Wiley and Sons 🌐 English ⚖ 523 KB

## Abstract The reaction between singlet nitrenium ions XNH^+^ (X = F and Cl) and H~2~O has been investigated by high‐level of theory __ab initio__ calculations. The geometries of the involved intermediates, transition structures, and dissociation products have been optimized at the MP2(full)/6‐31G