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

Date

Authors

Lobachevsky, Sofia

Schiesser, Carl

Lin, Ching-Yeh

Coote, Michelle

Publisher

American Chemical Society

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)-

Keywords

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

URI

http://hdl.handle.net/1885/54706

Collections

ANU Research Publications

Source

Journal of Physical Chemistry A

Type

Journal article

DOI

10.1021/jp806535z

Restricted until

2037-12-31

Downloads

File

Description

01_Lobachevsky_First-Principles_Prediction_of_2008.pdf (671.24 KB)

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