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Catenation Equilibria Between Ring Oligomers and Their Relation to Effective Molarities: Models From Theories and Simulations
Author(s) -
Di Stefano Stefano,
Ercolani Gianfranco
Publication year - 2016
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/mats.201500050
Subject(s) - catenation , ring (chemistry) , constant (computer programming) , parameterized complexity , statistical physics , volume (thermodynamics) , mathematics , chemistry , computational chemistry , thermodynamics , computer science , physics , algorithm , organic chemistry , dna , biochemistry , programming language
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.