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Özlem Karahan, Viktorya Aviyente, Duygu Avci, Hester Zijlstra and F. Matthias Bickelhaupt A computational study on the reactivity enhancement in the free radical polymerization of alkyl α-hydroxymethacrylate and acrylate derivatives Journal of Polymer Science Part A: Polymer Chemistry 51

Version of Record online: 19 NOV 2012 | DOI: 10.1002/pola.26445

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Among the acrylate monomers modeled in this study, phenyl acrylate has the highest reactivity, which is consistent with experimental findings. The transition structure of phenyl acrylate is mainly stabilized by close and strong C[DOUBLE BOND]O…H-Φ interactions as well as by π–π stacking (parallel-displaced type interaction with distance of 5.30 Å from center to center). The aromatic groups are held together by C[DOUBLE BOND]O…H-Φ interactions (2.166 and 2.365 Å).

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