Journal
MACROMOLECULAR THEORY AND SIMULATIONS
Volume 25, Issue 1, Pages 63-73Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/mats.201500050
Keywords
catenane; catenation constant; effective molarity; Jacobson-Stockmayer theory; macrocyclization equilibria
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Five models are discussed giving the equilibrium constant for the catenation of two ring oligomers as a function of their Effective Molarity (EM), the physico-chemical parameter expressing the ease of cyclization of a chain. The first three models (A-C) are derived from the revision of previous theories of catenation, that neglect excluded volume effects. A fourth model (D) is obtained from the results of Monte Carlo simulations by Deguchi and co, that can also account for excluded volume effects. Finally, a fifth model (E) is introduced which has the same functional form of models A, B, D, but is parameterized using the available experimental catenation constant.
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