Radical Reorganization Energies

We consider a quantitative framework that joins together a series of key energy parameters of chemical compounds: enthalpy of formation, atomization enthalpy, bond dissociation energy, mean thermochem-ical bond energies, and radical reorganization energy (i.e., the energy associated with reorganizat...

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Veröffentlicht in:Russian journal of physical chemistry. B 2019-03, Vol.13 (2), p.225-230
Hauptverfasser: Miroshnichenko, E. A., Kon’kova, T. S., Matyushin, Yu. N., Orlov, Yu. D., Pashchenko, L. L., Vorob’ev, A. B., Inozemtsev, A. V.
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Sprache:eng
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Zusammenfassung:We consider a quantitative framework that joins together a series of key energy parameters of chemical compounds: enthalpy of formation, atomization enthalpy, bond dissociation energy, mean thermochem-ical bond energies, and radical reorganization energy (i.e., the energy associated with reorganization of molecular fragments into corresponding radicals). The results of these calculations for more than 70 radicals are provided. A double difference technique is proposed for calculations of enthalpies of formation of radicals. The radical reorganization energies obtained here and in other studies are compared.
ISSN:1990-7931
1990-7923
DOI:10.1134/S1990793119020052