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.

Di Stefano, S., & Ercolani, G. (2016). Catenation equilibria between ring oligomers and their relation to effective molarities: Models from theories and simulations. MACROMOLECULAR THEORY AND SIMULATIONS, 25(1), 63-73 [10.1002/mats.201500050].

Catenation equilibria between ring oligomers and their relation to effective molarities: Models from theories and simulations

ERCOLANI, GIANFRANCO
2016

Abstract

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.
Pubblicato
Rilevanza internazionale
Articolo
Esperti anonimi
Settore CHIM/06 - Chimica Organica
English
Con Impact Factor ISI
http://onlinelibrary.wiley.com/doi/10.1002/mats.201500050/abstract
Di Stefano, S., & Ercolani, G. (2016). Catenation equilibria between ring oligomers and their relation to effective molarities: Models from theories and simulations. MACROMOLECULAR THEORY AND SIMULATIONS, 25(1), 63-73 [10.1002/mats.201500050].
Di Stefano, S; Ercolani, G
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/2108/150123
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