Cultural advice

The Australian National University acknowledges, celebrates and pays our respects to the Ngunnawal and Ngambri people of the Canberra region and to all First Nations Australians on whose traditional lands we meet and work, and whose cultures are among the oldest continuing cultures in human history.

Aboriginal and Torres Strait Islander peoples are advised that ANU Library collections may include images, names, voices, and other representations of deceased persons.

Material in the collection may contain terms, language or views that reflect the period in which the item was created and may be considered inappropriate today.

Reliable Theoretical Procedures for Calculating the Rate of Methyl Radical Addition to Carbon-Carbon Double and Triple Bonds

Simple item page
dc.contributor.authorGomez-Balderas, Rodolfo
dc.contributor.authorCoote, Michelle
dc.contributor.authorHenry, David
dc.contributor.authorRadom, Leo
dc.date.accessioned2015-12-13T23:07:51Z
dc.date.issued2004
dc.date.updated2015-12-12T08:11:07Z
dc.description.abstractGeometries, frequency factors, barriers, and reaction enthalpies have been calculated at a variety of levels of theory for methyl radical addition to CH2=CH2, CH2=CHCH3, CH≡CH and CH≡CCH3, with a view to selecting reliable computational procedures for
dc.identifier.issn1089-5639
dc.identifier.urihttp://hdl.handle.net/1885/86388
dc.publisherAmerican Chemical Society
dc.sourceJournal of Physical Chemistry A
dc.subjectKeywords: Addition reactions; Approximation theory; Chemical bonds; Computational methods; Enthalpy; Methanol; Carbon double bonds; Carbon triple bonds; Radical addition; Reaction enthalpies; Free radicals
dc.titleReliable Theoretical Procedures for Calculating the Rate of Methyl Radical Addition to Carbon-Carbon Double and Triple Bonds
dc.typeJournal article
local.bibliographicCitation.issue15
local.bibliographicCitation.lastpage2883
local.bibliographicCitation.startpage2874
local.contributor.affiliationGomez-Balderas, Rodolfo, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationCoote, Michelle, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationHenry, David, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationRadom, Leo, College of Physical and Mathematical Sciences, ANU
local.contributor.authoruidGomez-Balderas, Rodolfo, t416
local.contributor.authoruidCoote, Michelle, u4031074
local.contributor.authoruidHenry, David, u4000295
local.contributor.authoruidRadom, Leo, u7401603
local.description.embargo2037-12-31
local.description.notesImported from ARIES
local.description.refereedYes
local.identifier.absfor030799 - Theoretical and Computational Chemistry not elsewhere classified
local.identifier.ariespublicationMigratedxPub15257
local.identifier.citationvolume108
local.identifier.doi10.1021/jp036375z
local.identifier.scopusID2-s2.0-2342567190
local.type.statusPublished Version

Downloads

Original bundle

Now showing 1 - 1 of 1
Thumbnail Image
Name:
01_Gomez-Balderas_Reliable_Theoretical_2004.pdf
Size:
86.92 KB
Format:
Adobe Portable Document Format
Download

Collections

ANU Research Publications

DSpace software copyright © 2002-2026 LYRASIS