A theoretical investigation of the structure and reactivity of carbon-centred radicals
(1981) Journal of Molecular Structure: THEOCHEM — Vol. 2, n° 1-2, p. 133-152 (1981)
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- Abstract
- Unrestricted Hartree-Fock 4-31G calculations were performed on carbon-centred radicals to analyze the influence of substituents on the static and dynamic properties of these systems. dd-substituted radicals are not planar and little stabilized. cc (or cd)-substitution leads to planar systems which are highly stabilized. The formation of sigma -radicals by hydrogen abstraction from the parent molecule is characterized by a smaller exothermicity and presumably a higher activation energy than the formation of pi -systems. The autoreaction of alkyl radicals substituted by two captor groups is thermodynamically less favoured than their addition to olefins. Capto-dative substitution seems to favour the whole process: 2RH rarr 2R rarr R-R.
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Leroy, G., & Peeters, D. (1981). A theoretical investigation of the structure and reactivity of carbon-centred radicals. Journal of Molecular Structure: THEOCHEM, 2(1-2), 133-152. https://hdl.handle.net/2078.5/149041 (Original work published 1981)