Functional polymers, a significant class of compounds with diverse applications, are synthesized by incorporating functional groups into polymer matrices. Poly(epichlorohydrin) (PECH) is a pivotal polymer due to its reactive chloromethyl group, which readily enables its transformation into various functional polymers. Our study is focused on theoretically unraveling the mechanism behind modifying PECH through menthol grafting. We optimized and characterized various stationary states using Density Functional Theory (DFT) at the B3LYP/6-311++G** level. These calculations were conducted in both gas phase and a solution environment (THF). To anticipate the specific sites within our polymer that would be subject to grafting, we calculated various reactivity indices at the same computational level.
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Theoretical and experimental study of the Chemical Modification of Poly(epichlorohydrin) by Grafting Menthol
Published: 15 November 2023 by MDPI in The 27th International Electronic Conference on Synthetic Organic Chemistry session Computational Chemistry
Keywords: polymers; Poly(epichlorohydrin); chloromethyl ; grafting ; Density Functional Theory