Kinetic Study of the Free Radical Copolymerization of Methyl Methacrylate with 2-Perfluorooctyl Ethyl Methacrylate by Quantum Computational Approach

Fluorinated copolymers with perfluoroalkyl side chains have widespread use in applications requiring superior technology due to their unique surface properties. Kinetic analysis of copolymerization of fluorinated acrylates with conventional acrylates is necessary to synthesize such copolymers effici...

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Autores principales:	Ramazan KATIRCI, Salih ÖZBAY
Formato:	article
Lenguaje:	EN
Publicado:	Turkish Chemical Society 2021
Materias:	2-perfluorooctyl ethyl methacrylate methyl methacrylate free radical polymerization kinetic dft Chemistry QD1-999
Acceso en línea:	https://doaj.org/article/0e1a0611b1164eedaa90c0542b8437bb
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spelling	oai:doaj.org-article:0e1a0611b1164eedaa90c0542b8437bb2021-11-20T10:05:22Z Kinetic Study of the Free Radical Copolymerization of Methyl Methacrylate with 2-Perfluorooctyl Ethyl Methacrylate by Quantum Computational Approach 10.18596/jotcsa.9450562149-0120https://doaj.org/article/0e1a0611b1164eedaa90c0542b8437bb2021-11-01T00:00:00Zhttps://dergipark.org.tr/tr/pub/jotcsa/issue/64621/945056https://doaj.org/toc/2149-0120Fluorinated copolymers with perfluoroalkyl side chains have widespread use in applications requiring superior technology due to their unique surface properties. Kinetic analysis of copolymerization of fluorinated acrylates with conventional acrylates is necessary to synthesize such copolymers efficiently. However, kinetic investigation of such reactions are limited in the literature due to the experimental difficulties. In this study, the kinetic of copolymerization of methyl methacrylate with 2-perfluorooctyl ethyl methacrylate in toluene medium using AIBN initiator was investigated using quantum chemistry postulates as an alternative to experimental methods. Reaction rate constants (kp) for propagation were determined using transition state theory. A terminal effect models were used to examine four different addition reactions involving monomeric and dimeric radicals and monomers for both self- and cross-propagation. Reactant and product conformations were optimized with a DFT method using PBE0 function. The Evans-Polanyi relationship was used to calculate the rate of self- and cross-propagation of monomers. The results showed that the reactivity ratio of 2-perfluorooctyl ethyl methacrylate was found to be higher than that of methyl methacrylate. In addition, it was observed that the reaction conditions caused the random polymer structure due to the different rate constants in self and cross propagation.Ramazan KATIRCISalih ÖZBAYTurkish Chemical Societyarticle2-perfluorooctyl ethyl methacrylatemethyl methacrylatefree radical polymerizationkinetic dftChemistryQD1-999ENJournal of the Turkish Chemical Society, Section A: Chemistry, Vol 8, Iss 4, Pp 1263 -1274 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	2-perfluorooctyl ethyl methacrylate methyl methacrylate free radical polymerization kinetic dft Chemistry QD1-999
spellingShingle	2-perfluorooctyl ethyl methacrylate methyl methacrylate free radical polymerization kinetic dft Chemistry QD1-999 Ramazan KATIRCI Salih ÖZBAY Kinetic Study of the Free Radical Copolymerization of Methyl Methacrylate with 2-Perfluorooctyl Ethyl Methacrylate by Quantum Computational Approach
description	Fluorinated copolymers with perfluoroalkyl side chains have widespread use in applications requiring superior technology due to their unique surface properties. Kinetic analysis of copolymerization of fluorinated acrylates with conventional acrylates is necessary to synthesize such copolymers efficiently. However, kinetic investigation of such reactions are limited in the literature due to the experimental difficulties. In this study, the kinetic of copolymerization of methyl methacrylate with 2-perfluorooctyl ethyl methacrylate in toluene medium using AIBN initiator was investigated using quantum chemistry postulates as an alternative to experimental methods. Reaction rate constants (kp) for propagation were determined using transition state theory. A terminal effect models were used to examine four different addition reactions involving monomeric and dimeric radicals and monomers for both self- and cross-propagation. Reactant and product conformations were optimized with a DFT method using PBE0 function. The Evans-Polanyi relationship was used to calculate the rate of self- and cross-propagation of monomers. The results showed that the reactivity ratio of 2-perfluorooctyl ethyl methacrylate was found to be higher than that of methyl methacrylate. In addition, it was observed that the reaction conditions caused the random polymer structure due to the different rate constants in self and cross propagation.
format	article
author	Ramazan KATIRCI Salih ÖZBAY
author_facet	Ramazan KATIRCI Salih ÖZBAY
author_sort	Ramazan KATIRCI
title	Kinetic Study of the Free Radical Copolymerization of Methyl Methacrylate with 2-Perfluorooctyl Ethyl Methacrylate by Quantum Computational Approach
title_short	Kinetic Study of the Free Radical Copolymerization of Methyl Methacrylate with 2-Perfluorooctyl Ethyl Methacrylate by Quantum Computational Approach
title_full	Kinetic Study of the Free Radical Copolymerization of Methyl Methacrylate with 2-Perfluorooctyl Ethyl Methacrylate by Quantum Computational Approach
title_fullStr	Kinetic Study of the Free Radical Copolymerization of Methyl Methacrylate with 2-Perfluorooctyl Ethyl Methacrylate by Quantum Computational Approach
title_full_unstemmed	Kinetic Study of the Free Radical Copolymerization of Methyl Methacrylate with 2-Perfluorooctyl Ethyl Methacrylate by Quantum Computational Approach
title_sort	kinetic study of the free radical copolymerization of methyl methacrylate with 2-perfluorooctyl ethyl methacrylate by quantum computational approach
publisher	Turkish Chemical Society
publishDate	2021
url	https://doaj.org/article/0e1a0611b1164eedaa90c0542b8437bb
work_keys_str_mv	AT ramazankatirci kineticstudyofthefreeradicalcopolymerizationofmethylmethacrylatewith2perfluorooctylethylmethacrylatebyquantumcomputationalapproach AT salihozbay kineticstudyofthefreeradicalcopolymerizationofmethylmethacrylatewith2perfluorooctylethylmethacrylatebyquantumcomputationalapproach
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Kinetic Study of the Free Radical Copolymerization of Methyl Methacrylate with 2-Perfluorooctyl Ethyl Methacrylate by Quantum Computational Approach

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