title: Comparison of the predictive performance of the Bell-Evans, Taylor-expansion and statistical-mechanics models of mechanochemistry.
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.
authors.affiliation: Department of Chemistry, University of Illinois, Urbana, IL 61801, USA.
authors.forename: Yancong
authors.initials: Y
authors.lastname: Tian
authors.forename: Roman
authors.initials: R
authors.lastname: Boulatov