Abstract
The effect of substituents on the dissociation energy of the C-H bond in the molecules of mono- and disubstituted toluenes was analyzed in terms of perturbation theory. It was shown that the variation of the thermochemical characteristics in the alternant radicals is described in second-order perturbation theory by a quadratic dependence on the substituent constants.
Original language | English |
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Pages (from-to) | 347-350 |
Number of pages | 4 |
Journal | Theoretical and Experimental Chemistry |
Volume | 38 |
Issue number | 6 |
DOIs | |
State | Published - 2002 |
Externally published | Yes |
Keywords
- Alternant radicals
- Quantum-chemical calculation
- Substituted toluenes
- Thermochemical relations