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Theoretical Studies on Cycloaddition Reactions between the 2-Aza-1,3-butadiene Cation and Olefins

✍ Scribed by Ding, Yuan-Qing; Fang, De-Cai

Book ID
127135728
Publisher
American Chemical Society
Year
2003
Tongue
English
Weight
168 KB
Volume
68
Category
Article
ISSN
0022-3263

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## 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