The University of Southampton
University of Southampton Institutional Repository

Computational study on cesium azide trapped in a cyclopeptidic tubular structure

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
1549-9618
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
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), 542-548. (doi:10.1021/ct700307r).

Record type: Article

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.

Full text not available from this repository.

More information

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: https://eprints.soton.ac.uk/id/eprint/54416
ISSN: 1549-9618
PURE UUID: 39f801af-4199-4e05-9a06-ef22c7ec62c6
ORCID for J.M. Dyke: ORCID iD orcid.org/0000-0002-9808-303X

Catalogue record

Date deposited: 05 Aug 2008
Last modified: 14 Mar 2019 01:56

Export record

Altmetrics

Contributors

Author: N. Armata
Author: J.M. Dyke ORCID iD
Author: F. Ferrante
Author: G. La Manna

University divisions

Download statistics

Downloads from ePrints over the past year. Other digital versions may also be available to download e.g. from the publisher's website.

View more statistics

Atom RSS 1.0 RSS 2.0

Contact ePrints Soton: eprints@soton.ac.uk

ePrints Soton supports OAI 2.0 with a base URL of https://eprints.soton.ac.uk/cgi/oai2

This repository has been built using EPrints software, developed at the University of Southampton, but available to everyone to use.

We use cookies to ensure that we give you the best experience on our website. If you continue without changing your settings, we will assume that you are happy to receive cookies on the University of Southampton website.

×