Change search
ReferencesLink to record
Permanent link

Direct link
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KTH, Superseded Departments, Chemistry.ORCID iD: 0000-0003-0663-0751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
URN: urn:nbn:se:kth:diva-20059ISI: 000089563700018OAI: diva2:338752
QC 20100525Available from: 2010-08-10 Created: 2010-08-10Bibliographically approved

Open Access in DiVA

No full text

Search in DiVA

By author/editor
Jonsson, Mats.
By organisation
In the same journal
Journal of chemical information and computer sciences

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Total: 14 hits
ReferencesLink to record
Permanent link

Direct link