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A new method for estimation of homolytic C-H bond dissociation enthalpies
KTH, Superseded Departments, Chemistry.ORCID iD: 0000-0003-0663-0751
2000 (English)In: Journal of chemical information and computer sciences, ISSN 0095-2338, E-ISSN 1520-5142, Vol. 40, no 5, 1222-1226 p.Article in journal (Refereed) Published
Abstract [en]

In this work we have quantitatively analyzed substituent effects on the homolytic bond dissociation enthalpy of 79 different compounds using a method based on discrete distance dependent atomic contributions to a molecular property. The resulting empirical relationship can be used to predict C-H bond dissociation enthalpies (within +/-10 kJ mol(-1)) for molecules where resonance contributions and captodative stabilization are insignificant. For species where captodative stabilization of the corresponding C-centered radical is possible, the method clearly overestimates the C-H bond dissociation enthalpy.

Place, publisher, year, edition, pages
2000. Vol. 40, no 5, 1222-1226 p.
Keyword [en]
ab-initio, gas-phase, thermochemical properties, centered radicals, oxidative damage, resonance energy, kinetics, heats, additivity, proteins
Identifiers
URN: urn:nbn:se:kth:diva-20059ISI: 000089563700018OAI: oai:DiVA.org:kth-20059DiVA: diva2:338752
Note
QC 20100525Available from: 2010-08-10 Created: 2010-08-10 Last updated: 2017-12-12Bibliographically approved

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Jonsson, Mats.

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