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Unveiling the Role of Macrodipolar Interactions in the Properties of Self‐Assembled Supramolecular Materials

Title data

Oliveira, Marina Pereira ; Schmidt, Hans-Werner ; Albuquerque, Rodrigo Q.:
Unveiling the Role of Macrodipolar Interactions in the Properties of Self‐Assembled Supramolecular Materials.
In: Chemistry : a European Journal. Vol. 24 (February 2018) Issue 11 . - pp. 2609-2617.
ISSN 1521-3765
DOI: https://doi.org/10.1002/chem.201704548

Official URL: Volltext

Abstract in another language

Self‐assembling of supramolecules composed of benzene and cyclohexane tricarboxamide derivatives can form highly organized 1 D fibers exhibiting macrodipoles. The way fibers pack in the condensed phase governs the final properties of the supramolecular material, in which macrodipoles can be oriented parallel or antiparallel to each other, and their magnitude can be tuned by additional intra‐columnar dipole stabilization. X‐ray structural elucidation of these materials remains a real challenge due to the difficulty in growing single crystals. This problem can be tackled by using atomistic molecular dynamics to simulate supramolecular materials composed of cyclohexanetricarboxamide derivatives assuming different magnitudes and orientations of macrodipoles in the condensed phase, as we show here. The results provide insight on the isotropization mechanism of the supramolecules and also reveal that the relative orientation between macrodipoles can indeed influence their stability. This work nicely complements X‐ray structural characterizations of supramolecular materials, and helps understand structure–property relationships of a range of similar noncovalent materials.

Further data

Item Type: Article in a journal
Refereed: Yes
Keywords: macrodipolar interactions; molecular modelling; noncovalent materials; self-assembly; supramolecular chemistry
Institutions of the University: Faculties
Faculties > Faculty of Biology, Chemistry and Earth Sciences
Faculties > Faculty of Biology, Chemistry and Earth Sciences > Department of Chemistry
Faculties > Faculty of Biology, Chemistry and Earth Sciences > Department of Chemistry > Chair Macromolecular Chemistry I
Faculties > Faculty of Biology, Chemistry and Earth Sciences > Department of Chemistry > Chair Macromolecular Chemistry I > Chair Macromolecular Chemistry I - Univ.-Prof. Dr. Hans-Werner Schmidt
Profile Fields
Profile Fields > Advanced Fields
Profile Fields > Advanced Fields > Polymer and Colloid Science
Research Institutions
Research Institutions > Affiliated Institutes > Bavarian Polymer Institute (BPI)
Research Institutions > Collaborative Research Centers, Research Unit
Research Institutions > Collaborative Research Centers, Research Unit > SFB 840 Von partikulären Nanosystemen zur Mesotechnologie
Research Institutions > Collaborative Research Centers, Research Unit > SFB 840 Von partikulären Nanosystemen zur Mesotechnologie > SFB 840 - TP B 4
Research Institutions > Affiliated Institutes
Result of work at the UBT: Yes
DDC Subjects: 500 Science > 540 Chemistry
Date Deposited: 21 Mar 2018 08:01
Last Modified: 29 Oct 2019 07:07
URI: https://eref.uni-bayreuth.de/id/eprint/43061