Computational study on cesium azide trapped in a cyclopeptidic tubular structure
Computational study on cesium azide trapped in a cyclopeptidic tubular structure
The structures and the electronic properties of host-guest complexes formed by a cyclopeptidic tubular aggregate and the species CsN3, Cs2(N3)2, and Cs2N6 have been investigated by means of density functional theory. Taking advantage of the azide property to act as a bridge ligand between two or more metal cations, it may be possible to trap ions inside a confined space. This could be important for the preparation of polynitrogen molecules Nn. Results show that there are significant attractive interactions between the azide ion and the cavity walls, which make the ion stay inside the inner empty space of the cyclopeptidic aggregate. The confinement of the species Cs2(N3)2 forces the azide moieties to get closer together. Further, the Cs2N6 molecule shows a remarkable interaction with the tubular host, which may indicate a stabilization of N6.
crystal-structure, atoms, energy, models, hydrogen, density-functional thermochemistry, gaussian-basis sets, exact-exchange, approximation, magnetic-properties
542-548
Armata, N.
6ca6db8a-ef34-4468-a9bb-8136e84ef01b
Dyke, J.M.
46393b45-6694-46f3-af20-d7369d26199f
Ferrante, F.
cff3f6ec-876e-45c4-bb06-ac2734fdd3ee
La Manna, G.
af3aa5d3-5f1c-4fce-aad0-905cd971713c
2008
Armata, N.
6ca6db8a-ef34-4468-a9bb-8136e84ef01b
Dyke, J.M.
46393b45-6694-46f3-af20-d7369d26199f
Ferrante, F.
cff3f6ec-876e-45c4-bb06-ac2734fdd3ee
La Manna, G.
af3aa5d3-5f1c-4fce-aad0-905cd971713c
Armata, N., Dyke, J.M., Ferrante, F. and La Manna, G.
(2008)
Computational study on cesium azide trapped in a cyclopeptidic tubular structure.
Journal of Chemical Theory and Computation, 4 (3), .
(doi:10.1021/ct700307r).
Abstract
The structures and the electronic properties of host-guest complexes formed by a cyclopeptidic tubular aggregate and the species CsN3, Cs2(N3)2, and Cs2N6 have been investigated by means of density functional theory. Taking advantage of the azide property to act as a bridge ligand between two or more metal cations, it may be possible to trap ions inside a confined space. This could be important for the preparation of polynitrogen molecules Nn. Results show that there are significant attractive interactions between the azide ion and the cavity walls, which make the ion stay inside the inner empty space of the cyclopeptidic aggregate. The confinement of the species Cs2(N3)2 forces the azide moieties to get closer together. Further, the Cs2N6 molecule shows a remarkable interaction with the tubular host, which may indicate a stabilization of N6.
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Submitted date: 13 November 2007
Published date: 2008
Keywords:
crystal-structure, atoms, energy, models, hydrogen, density-functional thermochemistry, gaussian-basis sets, exact-exchange, approximation, magnetic-properties
Identifiers
Local EPrints ID: 54416
URI: http://eprints.soton.ac.uk/id/eprint/54416
ISSN: 1549-9618
PURE UUID: 39f801af-4199-4e05-9a06-ef22c7ec62c6
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Date deposited: 05 Aug 2008
Last modified: 16 Mar 2024 02:36
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Author:
N. Armata
Author:
F. Ferrante
Author:
G. La Manna
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