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A theoretical approach to the Birch reduction. Structures and stabilities of cyclohexadienyl anions

โœ Scribed by Birch, Arthur J.; Hinde, Alan L.; Radom, Leo


Book ID
126223819
Publisher
American Chemical Society
Year
1980
Tongue
English
Weight
965 KB
Volume
102
Category
Article
ISSN
0002-7863

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โœ Barbara M. Kompe; J. Barrie Peel; John C. Traeger ๐Ÿ“‚ Article ๐Ÿ“… 1993 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 846 KB

The structures and energies for 16 different [ C,H, 1 + isomers were geometry optimized from ab initio molecular orbital calculations. The global minimum on the [ C,H,] + surface at the MP3/6-31G\* level was found to be the ethynyl cyclopropenylium cation (a), with a penta-1,Miynylium structure (b)