Theoretical and Experimental Study of the Chemical Modification of Poly(epichlorohydrin) by Grafting Menthol

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 f...

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Bibliographic Details
Published inChemistry Proceedings Vol. 14; no. 1; p. 57
Main Authors Ratiba Hadjadj Aoul, Abdelghani Adda, Fatima Zohra Sebba, Fathallah Bousta
Format Journal Article
LanguageEnglish
Published MDPI AG 01.11.2023
Subjects
chloromethyl
density functional theory
grafting
poly(epichlorohydrin)
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Summary: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 the 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.
ISSN:2673-4583
DOI:10.3390/ecsoc-27-16148