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      Symmetry-Adapted Rotator Functions for Molecules in Cylindrical Confinement

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          Abstract

          We present a general description of the formalism of symmetry-adapted rotator functions (SARFs) for molecules in cylindrical confinement. Molecules are considered as clusters of interaction centers (ICs), can have any symmetry, and can display different types of ICs. Cylindrical confinement can be realized by encapsulation in a carbon nanotube (CNT). The potential energy of a molecule surrounded by a CNT can be calculated by evaluating a limited number of terms of an expansion into SARFs, which offers a significant reduction of the computation time. Optimal molecular orientations can be deduced from the resulting potential energy landscape. Examples, including the case of a molecule with cubic symmetry inside a CNT, are discussed.

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          Molecules in carbon nanotubes.

          John A. G. Briggs, A Britz, Andrei N Khlobystov (2005)
          This Account focuses on structural and dynamic behavior of molecules encapsulated in carbon nanotubes. The impact of the confinement on the molecular packing, orientation, translation, rotation, and reactivity is demonstrated for a range of fullerene and nonfullerene molecules. These phenomena are described and analyzed using the current understanding of molecule-nanotube and intermolecular interactions.
          Article 0 comments Cited 39 times – based on 0 reviews     Review now
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            Microscopic theory of orientational disorder and the orientational phase transition in solid C60.

            Maddie Copley, Michel Mahieu, Leo Neumann (1992)
            Article 0 comments Cited 14 times – based on 0 reviews     Review now
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              Rotor-stator molecular crystals of fullerenes with cubane.

              Gyula Faigel, E. Jakab, György Kriza … (2005)
              Cubane (C8H8) and fullerene (C60) are famous cage molecules with shapes of platonic or archimedean solids. Their remarkable chemical and solid-state properties have induced great scientific interest. Both materials form polymorphic crystals of molecules with variable orientational ordering. The idea of intercalating fullerene with cubane was raised several years ago but no attempts at preparation have been reported. Here we show that C60 and similarly C70 form high-symmetry molecular crystals with cubane owing to topological molecular recognition between the convex surface of fullerenes and the concave cubane. Static cubane occupies the octahedral voids of the face-centred-cubic structures and acts as a bearing between the rotating fullerene molecules. The smooth contact of the rotor and stator molecules decreases significantly the temperature of orientational ordering. These materials have great topochemical importance: at elevated temperatures they transform to high-stability covalent derivatives although preserving their crystalline appearance. The size-dependent molecular recognition promises selective formation of related structures with higher fullerenes and/or substituted cubanes.
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                Author and article information

                Journal
                Journal ID (nlm-ta): Int J Mol Sci
                Journal ID (publisher-id): ijms
                Title: International Journal of Molecular Sciences
                Publisher: Molecular Diversity Preservation International (MDPI)
                ISSN (Electronic): 1422-0067
                Publication date Collection: 2011
                Publication date (Electronic): 13 January 2011
                Volume: 12
                Issue: 1
                Pages: 317-333
                Affiliations
                Departement Fysica, Universiteit Antwerpen, Groenenborgerlaan 171, B-2020 Antwerpen, Belgium; E-Mail: bart.verberck@ 123456ua.ac.be
                Article
                Publisher ID: ijms-12-00317
                DOI: 10.3390/ijms12010317
                PMC ID: 3039954
                PubMed ID: 21339988
                SO-VID: 55a51125-0cf4-4fc9-ba6f-45fd37541d2c
                Copyright © © 2011 by the authors; licensee Molecular Diversity Preservation International, Basel, Switzerland.
                License:

                This article is an open-access article distributed under the terms and conditions of the Creative Commons Attribution license ( http://creativecommons.org/licenses/by/3.0/).

                History
                Date received : 2 December 2010
                Date revision received : 7 January 2011
                Date accepted : 12 January 2011
                Categories
                Subject: Article

                ScienceOpen disciplines: Molecular biology
                Keywords: molecular symmetry,symmetry-adapted rotator functions,cylindrical confinement
                Data availability:
                ScienceOpen disciplines: Molecular biology
                Keywords: molecular symmetry, symmetry-adapted rotator functions, cylindrical confinement

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