First-Principles Prediction of Rate Coefficients for Free-Radical Cyclization Reactions at Selenium
Download (671.24 kB)
-
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.author | Lobachevsky, Sofia | |
---|---|---|
dc.contributor.author | Schiesser, Carl | |
dc.contributor.author | Lin, Ching-Yeh | |
dc.contributor.author | Coote, Michelle | |
dc.date.accessioned | 2015-12-10T22:29:01Z | |
dc.identifier.issn | 1089-5639 | |
dc.identifier.uri | http://hdl.handle.net/1885/54706 | |
dc.description.abstract | 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.publisher | American Chemical Society | |
dc.source | Journal of Physical Chemistry A | |
dc.subject | Keywords: 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.title | First-Principles Prediction of Rate Coefficients for Free-Radical Cyclization Reactions at Selenium | |
dc.type | Journal article | |
local.description.notes | Imported from ARIES | |
local.identifier.citationvolume | 112 | |
dc.date.issued | 2008 | |
local.identifier.absfor | 030799 - Theoretical and Computational Chemistry not elsewhere classified | |
local.identifier.absfor | 030501 - Free Radical Chemistry | |
local.identifier.ariespublication | u4217927xPUB308 | |
local.type.status | Published Version | |
local.contributor.affiliation | Lobachevsky, Sofia, University of Melbourne | |
local.contributor.affiliation | Schiesser, Carl, University of Melbourne | |
local.contributor.affiliation | Lin, Ching-Yeh, College of Physical and Mathematical Sciences, ANU | |
local.contributor.affiliation | Coote, Michelle, College of Physical and Mathematical Sciences, ANU | |
local.description.embargo | 2037-12-31 | |
local.bibliographicCitation.issue | 51 | |
local.bibliographicCitation.startpage | 13622 | |
local.bibliographicCitation.lastpage | 13627 | |
local.identifier.doi | 10.1021/jp806535z | |
local.identifier.absseo | 970103 - Expanding Knowledge in the Chemical Sciences | |
dc.date.updated | 2016-02-24T10:42:24Z | |
local.identifier.scopusID | 2-s2.0-58149149632 | |
local.identifier.thomsonID | 000262018900045 | |
Collections | ANU Research Publications |
Download
File | Description | Size | Format | Image |
---|---|---|---|---|
01_Lobachevsky_First-Principles_Prediction_of_2008.pdf | 671.24 kB | Adobe PDF |
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