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

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


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)-

CollectionsANU Research Publications
Date published: 2008
Type: Journal article
Source: Journal of Physical Chemistry A
DOI: 10.1021/jp806535z


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