Investigations of structure and conformation. Part IV. An electron spin resonance and INDO molecular orbital study of the influence of electronic interactions upon radical geometry
- 1 January 1974
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Perkin Transactions 2
- No. 15,p. 1772-1779
- https://doi.org/10.1039/p29740001772
Abstract
INDO MO Calculations provide support for conclusions based on e.s.r. hyperfine splittings that α-hydroxyalkyl radicals are bent at the radical centre and that α,β-dihydroxy- and α-hydroxy-β-ammonio-ethyl radicals preferentially adopt an almost eclipsing conformation; evidence is also obtained that in this conformation there is distortion from tetrahedral geometry at the β-carbon (this explains the unusually low β-hydrogen splittings observed). In contrast, the radical ·CH2·CH2OH is planar at the radical centre and prefers a conformation in which the β-C–O bond subtends an angle of 90° with the orbital of the unpaired electron.Keywords
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