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dc.contributor.authorSimmie, John M.
dc.contributor.authorBlack, Gráinne
dc.contributor.authorCurran, Henry J.
dc.contributor.authorHinde, John P.
dc.date.accessioned2018-09-20T16:24:45Z
dc.date.available2018-09-20T16:24:45Z
dc.date.issued2008-06-01
dc.identifier.citationSimmie, John M. Black, Gráinne; Curran, Henry J.; Hinde, John P. (2008). Enthalpies of formation and bond dissociation energies of lower alkyl hydroperoxides and related hydroperoxy and alkoxy radicals. The Journal of Physical Chemistry A 112 (22), 5010-5016
dc.identifier.issn1089-5639,1520-5215
dc.identifier.urihttp://hdl.handle.net/10379/13915
dc.description.abstractThe enthalpies of formation and bond dissociation energies, D(ROO-H), D(RO-OH), D(RO-O), D(R-O-2) and D(R-OOH) of alkyl hydroperoxides, ROOH, alkyl peroxy, RO, and alkoxide radicals, RO, have been computed at CBS-QB3 and APNO levels of theory via isodesmic and atomization procedures for R = methyl, ethyl, n-propyl and isopropyl and n-butyl, tert-butyl, isobutyl and sec-butyl. We show that D(ROO-H) approximate to 357, D(RO-OH) approximate to 190 and D(RO-O) approximate to 263 kJ mol(-1) for all R, whereas both D(R-OO) and D(R-OOH) strengthen with increasing methyl substitution at the cc-carbon but remain constant with increasing carbon chain length. We recommend a new set of group additivity contributions for the estimation of enthalpies of formation and bond energies.
dc.publisherAmerican Chemical Society (ACS)
dc.relation.ispartofThe Journal of Physical Chemistry A
dc.subjectsulfate-reducing aquifer
dc.subjectset model chemistry
dc.subjectgas-phase acidity
dc.subjectthermochemical properties
dc.subjectperoxy-radicals
dc.subjectgroup additivity
dc.subjectthermodynamic properties
dc.subjectnatural attenuation
dc.subjectunited-states
dc.subjectkinetics
dc.titleEnthalpies of formation and bond dissociation energies of lower alkyl hydroperoxides and related hydroperoxy and alkoxy radicals
dc.typeArticle
dc.identifier.doi10.1021/jp711360z
dc.local.publishedsourcehttp://www.nuigalway.ie/ccaps/documents/simmie_2008_alkyl_hydroperoxides.pdf
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