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

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

doi:10.1021/jp806535z

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

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

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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)-

Collections	ANU Research Publications
Date published:	2008
Type:	Journal article
URI:	http://hdl.handle.net/1885/54706
Source:	Journal of Physical Chemistry A
DOI:	10.1021/jp806535z

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

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