期刊
CHEMICAL COMMUNICATIONS
卷 49, 期 39, 页码 4187-4189出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c2cc37095f
关键词
-
资金
- NSF [CHE-0748281]
- US AFOSR [FA9550-12-1-0134]
- University of Liverpool
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.
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