Determination of enthalpies of formation of organic free radicals based on bond dissociation energies. 4. Alkyl-substituted derivatives of phenyl and benzyl |
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| Authors: | Orlov Yu D Lavrov V O Lebedev Yu A |
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| Institution: | (1) Tver State University, 33 ul. Zhelyabova, 170000 Tver, Russian Federation;(2) Institute of Chemistry of Solutions, Russian Academy of Sciences, 1 ul. Akademicheskaya, 153045 Ivanovo, Russian Federation |
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| Abstract: | The enthalpies of formation ( H
f°) of 16 alkyl-substituted phenyl and benzyl radicals (R·) were determined for the first time by the published values of energies of R—X bond dissociation. For the initial molecules of RX, alkyl-substituted benzenes, the additive-group procedure was developed for the calculation of H
f°. In the framework of the additive-group model for considered R·, we studied the structure-property interrelation, analyzed the obtained H
f°(R·) values, and confirmed their reliability. The influence of nonvalent interactions on H
f°(R·) was systematized and detailed. The parameters, from which it is possible to calculate H
f° of the 51 radicals, were proposed. |
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| Keywords: | hydrocarbon radicals and molecules enthalpies of formation structure-property interrelation calculation methods intramolecular nonvalent interactions |
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