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2022 | OriginalPaper | Buchkapitel

11. Computational Modelling of Supramolecular Polymers

verfasst von : Azahara Doncel-Giménez, Joaquín Calbo, Enrique Ortí, Juan Aragó

Erschienen in: Supramolecular Assemblies Based on Electrostatic Interactions

Verlag: Springer International Publishing

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Abstract

Supramolecular polymers are a type of polymers where the monomeric units are held together via non-covalent interactions and, thus, exhibit a dynamic character similar to that found in biological systems (e.g., proteins). Over the last years, supramolecular polymers have received a deal of attention due to their potential as functional materials. Nevertheless, the characterization of the final supramolecular polymeric architectures at atomistic resolution (i.e., dominant interactions, polymerization mechanism, transfer and amplification of chirality) is quite challenging for the current experimental techniques but accessible by computational modelling. In this chapter, we highlight, by a selection of research examples, that computational chemistry methods (at quantum and classical level) can be seen as powerful techniques to gain insights not only into the structure of the final supramolecular assemblies but also into the nature of the key intermolecular interactions and the mechanism that control the supramolecular polymerization growth as well as the chiral response. The computational tools discussed in this chapter can be also applied to the theoretical characterization of other supramolecular systems; for instance, those mainly governed by intermolecular electrostatic interactions.

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Titel: Computational Modelling of Supramolecular Polymers
verfasst von: Azahara Doncel-Giménez
Joaquín Calbo
Enrique Ortí
Juan Aragó
Verlag: Springer International Publishing
Buch: Supramolecular Assemblies Based on Electrostatic Interactions
Print ISBN: 978-3-031-00656-2

Electronic ISBN: 978-3-031-00657-9

Copyright-Jahr: 2022
DOI: https://doi.org/10.1007/978-3-031-00657-9_11

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