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A DFT Characterization of the Mechanism for the Cycloaddition Reaction between 2-Methylfuran and Acetylenedicarboxylic Acid

✍ Scribed by Domingo, Luis R.; Picher, M. Teresa; José Aurell, M.


Book ID
120239609
Publisher
American Chemical Society
Year
1999
Tongue
English
Weight
152 KB
Volume
103
Category
Article
ISSN
1089-5639

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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