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Issue 39, 2013
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Comparison of the predictive performance of the Bell–Evans, Taylor-expansion and statistical-mechanics models of mechanochemistry

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Abstract

We analyse the capacity of several models to extrapolate the activation free energies of isomerization of cyclobutene and dibromocyclopropane in a stretched polymer from strain-free parameters of the reactive site and short polymer segments. Comparison with results obtained from quantum-chemical calculations of complete conformational ensembles coupled to a stretching force reveal that the simplest model yields qualitatively accurate results at minimal computational expense.

Graphical abstract: Comparison of the predictive performance of the Bell–Evans, Taylor-expansion and statistical-mechanics models of mechanochemistry

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Publication details

The article was received on 29 Sep 2012, accepted on 21 Oct 2012 and first published on 29 Oct 2012


Article type: Communication
DOI: 10.1039/C2CC37095F
Citation: Chem. Commun., 2013,49, 4187-4189
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    Comparison of the predictive performance of the Bell–Evans, Taylor-expansion and statistical-mechanics models of mechanochemistry

    Y. Tian and R. Boulatov, Chem. Commun., 2013, 49, 4187
    DOI: 10.1039/C2CC37095F

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