Skip navigation
Skip navigation
A change is coming. Click to see a sneak peek of the new Open Research Repository.

First-Principles Prediction of Rate Coefficients for Free-Radical Cyclization Reactions at Selenium

Download (671.24 kB)

link to publisher version

  • Altmetric Citations

Lobachevsky, Sofia; Schiesser, Carl; Lin, Ching-Yeh; Coote, Michelle

Description

High-level ab initio calculations of the barriers, enthalpies, and rate coefficients for the intramolecular cyclization reactions of ·CH 2CH2CH2CH2SeR (R = Me, w-Bu, s-Bu, t-Bu, Bn, Bz, Ph2CH) and ·CH2CH2CH 2CH2CH=CH2 have been performed at the G3(MP2)-

dc.contributor.authorLobachevsky, Sofia
dc.contributor.authorSchiesser, Carl
dc.contributor.authorLin, Ching-Yeh
dc.contributor.authorCoote, Michelle
dc.date.accessioned2015-12-10T22:29:01Z
dc.identifier.issn1089-5639
dc.identifier.urihttp://hdl.handle.net/1885/54706
dc.description.abstractHigh-level ab initio calculations of the barriers, enthalpies, and rate coefficients for the intramolecular cyclization reactions of ·CH 2CH2CH2CH2SeR (R = Me, w-Bu, s-Bu, t-Bu, Bn, Bz, Ph2CH) and ·CH2CH2CH 2CH2CH=CH2 have been performed at the G3(MP2)-
dc.publisherAmerican Chemical Society
dc.sourceJournal of Physical Chemistry A
dc.subjectKeywords: Selenium; Systematic errors; Ab initio calculations; Arrhenius parameters; Intramolecular cyclization; Intramolecular cyclizations; Magnitude errors; Polar effects; Radical cyclization reactions; Rate coefficients; Stabilization energies; Cyclization; fre
dc.titleFirst-Principles Prediction of Rate Coefficients for Free-Radical Cyclization Reactions at Selenium
dc.typeJournal article
local.description.notesImported from ARIES
local.identifier.citationvolume112
dc.date.issued2008
local.identifier.absfor030799 - Theoretical and Computational Chemistry not elsewhere classified
local.identifier.absfor030501 - Free Radical Chemistry
local.identifier.ariespublicationu4217927xPUB308
local.type.statusPublished Version
local.contributor.affiliationLobachevsky, Sofia, University of Melbourne
local.contributor.affiliationSchiesser, Carl, University of Melbourne
local.contributor.affiliationLin, Ching-Yeh, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationCoote, Michelle, College of Physical and Mathematical Sciences, ANU
local.description.embargo2037-12-31
local.bibliographicCitation.issue51
local.bibliographicCitation.startpage13622
local.bibliographicCitation.lastpage13627
local.identifier.doi10.1021/jp806535z
local.identifier.absseo970103 - Expanding Knowledge in the Chemical Sciences
dc.date.updated2016-02-24T10:42:24Z
local.identifier.scopusID2-s2.0-58149149632
local.identifier.thomsonID000262018900045
CollectionsANU Research Publications

Download

File Description SizeFormat Image
01_Lobachevsky_First-Principles_Prediction_of_2008.pdf671.24 kBAdobe PDFThumbnail
Show simple item record


Items in Open Research are protected by copyright, with all rights reserved, unless otherwise indicated.

Updated:  17 November 2022/ Responsible Officer:  University Librarian/ Page Contact:  Library Systems & Web Coordinator