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Polymers 2015, 7(9), 1789-1819; doi:10.3390/polym7091483

On the Use of Quantum Chemistry for the Determination of Propagation, Copolymerization, and Secondary Reaction Kinetics in Free Radical Polymerization

1
Dipartimento di Chimica, Materiali e Ingegneria Chimica "Giulio Natta", Politecnico di Milano, Milano 20131, Italy
2
Environmental Research Laboratory, National Center for Scientific Research "Demokritos", Agia Paraskevi Attikis 15310, Greece
3
Institute for Chemical and Bioengineering, Department of Chemistry and Applied Biosciences, Eidgenössische Technische Hochschule Zurich, Zurich 8093, Switzerland
*
Author to whom correspondence should be addressed.
Academic Editor: Graeme Moad
Received: 3 June 2015 / Revised: 27 August 2015 / Accepted: 6 September 2015 / Published: 17 September 2015
(This article belongs to the Special Issue Computational Chemistry)
View Full-Text   |   Download PDF [1210 KB, uploaded 17 September 2015]   |  

Abstract

Throughout the last 25 years, computational chemistry based on quantum mechanics has been applied to the investigation of reaction kinetics in free radical polymerization (FRP) with growing interest. Nowadays, quantum chemistry (QC) can be considered a powerful and cost-effective tool for the kinetic characterization of many individual reactions in FRP, especially those that cannot yet be fully analyzed through experiments. The recent focus on copolymers and systems where secondary reactions play a major role has emphasized this feature due to the increased complexity of these kinetic schemes. QC calculations are well-suited to support and guide the experimental investigation of FRP kinetics as well as to deepen the understanding of polymerization mechanisms. This paper is intended to provide an overview of the most relevant QC results obtained so far from the investigation of FRP. A comparison between computational results and experimental data is given, whenever possible, to emphasize the performances of the two approaches in the prediction of kinetic data. This work provides a comprehensive database of reaction rate parameters of FRP to assist in the development of advanced models of polymerization and experimental studies on the topic. View Full-Text
Keywords: free radical polymerization; quantum chemistry; reaction kinetics; copolymerization; secondary reactions; pulsed-laser polymerization free radical polymerization; quantum chemistry; reaction kinetics; copolymerization; secondary reactions; pulsed-laser polymerization
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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MDPI and ACS Style

Mavroudakis, E.; Cuccato, D.; Moscatelli, D. On the Use of Quantum Chemistry for the Determination of Propagation, Copolymerization, and Secondary Reaction Kinetics in Free Radical Polymerization. Polymers 2015, 7, 1789-1819.

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