[Calculation of stabilisation energy of chemical species]
(1982) Journal of Molecular Structure: THEOCHEM — Vol. 5, n° 3-4, p. 217-233 (1982)
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- Abstract
- In the course of the authors' theoretical studies on chemical intermediates they have been led to re-examine the concept of stability commonly used by experimentalists, often without explicit definition. In this work they generalize the thermochemical definition of the conventional stabilization energy /b SE//sup 0/= Delta /b H/ /sub a//sup 0/- Sigma /sub l/ epsiv /sub l//sup 0 /. Using experimental or semi-empirical heats of formation they are able to calculate the stabilization energy of any kind of chemical species (saturated and conjugated molecules, free radicals, carbocations and carbanions) and to analyse the influence of substituents on the properties of these systems. The authors' definition is compared with others less general but more commonly used.
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Citations
Leroy, G., Peeters, D., & Wilante, C. (1982). [Calculation of stabilisation energy of chemical species]. Journal of Molecular Structure: THEOCHEM, 5(3-4), 217-233. https://hdl.handle.net/2078.5/45634 (Original work published 1982)