A DFT study on the mechanisms for the cy
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Jing-Mei Wang; Zhi-Minhg Li; Quan-Rui Wang; Feng-Gang Tao
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Article
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2011
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John Wiley and Sons
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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