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A DFT study on the mechanisms for the cycloaddition reactions between 1−aza-2-azoniaallene cations and acetylenes

✍ Scribed by Jing-mei Wang, Zhi-ming Li, Quan-rui Wang, Feng-gang Tao

Book ID
118790047
Publisher
Springer-Verlag
Year
2012
Tongue
English
Weight
576 KB
Volume
19
Category
Article
ISSN
1610-2940

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A DFT study on the mechanisms for the cy
A DFT study on the mechanisms for the cycloaddition reactions between 1-Aza-2-azoniaallene cations and carbodiimides
✍ Jing-Mei Wang; Zhi-Minhg Li; Quan-Rui Wang; Feng-Gang Tao 📂 Article 📅 2011 🏛 John Wiley and Sons 🌐 English ⚖ 672 KB

## Abstract The mechanisms of the title reactions between 1‐aza‐2‐azoniaallene cations and carbodiimides in the gas phase have been examined using the Becke‐3‐parameter‐Lee‐Yang‐Parr (B3LYP) at 6‐31++G\*\* level. The theoretical results revealed that the reaction is a domino reaction that comprises