Characterization of molecular association of poly(2-oxazoline)s-based micelles with various epoxides and diols via the Flory–Huggins theory: a molecular dynamics simulation approach

摘要: The hydrolytic kinetic resolution (HKR) of epoxides has been performed in a shell-crosslinked micellar (SCM) nanoreactor consisting amphiphilic triblock copolymers based on poly(2-oxazline)s polymer derivatives with attached Co(III)-salens to the micelle core. To investigate effect molecular interaction reactant/product molecules SCM rate HKR, we calculated Flory–Huggins parameters (χ) using dynamics simulation method. For this, blend systems were constructed various compositions such as 15, 45, and 70 wt% respect polymers poly(2-methyl-2-oxazoline) (PMOX), poly(2-(3-butinyl)2-oxazoline) (PBOX), poly(methyl-3-oxazol-2-yl)pentanoate Co(III)-salen (PSCoX). From χ parameters, demonstrate that miscibility reactants/products strong correlation experimental reaction HKR: phenyl glycidyl ether (Reac-OPh) > epoxyhexane (Reac-C4) styrene oxide (Reac-Ph) epichlorohydrin (Reac-Cl). validate this finding, also conducted potential mean force analysis steered for displacement Reac-Cl Reac-OPh through PMOX PSCoX, revealing free energy reduction was greater when molecule enters phase compared Reac-Cl, which agrees findings from calculations.