en:reactivity:radical_addition:conclusion
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| en:reactivity:radical_addition:conclusion [2026/09/17 20:38] – abc | en:reactivity:radical_addition:conclusion [2026/09/23 11:12] (current) – abc | ||
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| So now the main results of this investigation could be summed as follows: | So now the main results of this investigation could be summed as follows: | ||
| - As a result of close theoretical study of the reaction path of radical addition to the //C=C// bond, a new computational scheme of reactivity of reagents is proposed for this class of reactions. | - As a result of close theoretical study of the reaction path of radical addition to the //C=C// bond, a new computational scheme of reactivity of reagents is proposed for this class of reactions. | ||
| - | - The following form of dependencies is proposed for building nonlinear correlation schemes: \\ | + | - The following form of dependencies is proposed for building nonlinear correlation schemes: \\ {{: |
| - | {{: | + | |
| - | where // | + | |
| - | And the following recommendation arises: | + | And the following recommendation arises: |
| - | //before using a particular computational reactivity index to discuss experimentally observed reactivity, | + | |
| + | **before using a particular computational reactivity index to discuss experimentally observed reactivity, | ||
| its suitability should be verified against computational reactivity data (by correlating it with quantum-chemically calculated activation barriers of the reaction under study); | its suitability should be verified against computational reactivity data (by correlating it with quantum-chemically calculated activation barriers of the reaction under study); | ||
| - | otherwise, any resulting correlation -- whether successful or unsuccessful -- may not reflect the actual situation.// | + | otherwise, any resulting correlation -- whether successful or unsuccessful -- may not reflect the actual situation.** |
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