A theoretical study of the electronic structure of .beta.-substituted alkyl radicals
โ Scribed by Rossi, Angelo R.; Wood, David E.
- Book ID
- 127142167
- Publisher
- American Chemical Society
- Year
- 1976
- Tongue
- English
- Weight
- 504 KB
- Volume
- 98
- Category
- Article
- ISSN
- 0002-7863
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
The structures of a-X-cyclopropyl and a-X-isopropyl radicals (X = H, CH3, NH2, OH, F, CN, and NC) are reported at the RHF 3-21G level of theory. The isopropyl radicals are pyramidal with out-of-plane angles varying from 12" (X = CN) to 39" (X = NH2), and barriers to inversion ranging from 0.4 kcal/m
The experimental a(31p) hyperfine splitting (hfs) constants of the phosphonyl radicals Y21;O (Y = Me, OMe, NMe 2) are fairly well reproduced by ab initio calculations at the UMP2/DZP//TZP level of theory. The large increase observed experimentally in a(31p) with increasing electronegativity of the o