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DFT Study on the Molecular Mechanism of the [4 + 2] Cycloaddition between Thiobenzophenone and Arylalkenes via Radical Cations

✍ Scribed by Domingo, Luis R.; Pérez-Ruiz, Raúl; Argüello, Juan E.; Miranda, Miguel A.


Book ID
126826539
Publisher
American Chemical Society
Year
2009
Tongue
English
Weight
958 KB
Volume
113
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