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Does a methyl substituent stabilize or destabilize anions?

✍ Scribed by Pross, Addy; Radom, Leo

Book ID
126202291
Publisher
American Chemical Society
Year
1978
Tongue
English
Weight
484 KB
Volume
100
Category
Article
ISSN
0002-7863

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Stabilization of methyl anions by first-
Stabilization of methyl anions by first-row substituents. The superiority of diffuse function-augmented basis sets for anion calculations
✍ GΓΌnther W. Spitznagel; Timothy Clark; Jayaraman Chandrasekhar; Paul Von RaguΓ© Sc πŸ“‚ Article πŸ“… 1982 πŸ› John Wiley and Sons 🌐 English βš– 758 KB

The entire set of methyl anions, XCH,, substituted by first-row substituents, Li, BeH, BH2, CH3, NH2, OH, and F, was examined a t various ab initio levels. Diffuse orbital-augmented basis sets, such as 4-31+G and 6-31+~\*, are needed to describe the energies of these anions adequately. Estimates of