Spectroscopic and theoretical studies of some p-substituted α-methylthio-α-diethoxyphosphorylacetophenones
✍ Scribed by A.K.C.A. Reis; P.R. Olivato; J. Zukerman-Schpector; C.F. Tormena; R. Rittner; N.L.C. Domingues; M. Dal Colle
- Publisher
- Elsevier Science
- Year
- 2006
- Tongue
- English
- Weight
- 351 KB
- Volume
- 798
- Category
- Article
- ISSN
- 0022-2860
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## Abstract __Ab initio__ molecular orbital theory has been used to probe the effect of the substituent __X__ on the structures, strain energies, stabilization energies, inversion barriers, and proton affinities of carbanions CH~3~C__X__ CH and __cis__‐C~3~H~4~__X__^−^, where __X__ = H, F, CN, and
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