A Computational Study on Cesium Azide Trapped in a Cyclopeptidic Tubular Structure

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Abstract

The structures and the electronic properties of host-guest complexes formed by a cyclopeptidic tubular aggregate and the species CsN3, CS2(N-3)(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 N-3(-) ions inside a confined space. This could be important for the preparation of polynitrogen molecules N-n. 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(N-3)(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 N-6.
Lingua originaleEnglish
pagine (da-a)542-548
RivistaJournal of Chemical Theory and Computation
Volume4
Stato di pubblicazionePublished - 2008

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Cesium
Azides
cesium
Ions
ions
Molecules
guy wires
Electronic properties
Density functional theory
Cations
molecules
Stabilization
stabilization
Positive ions
Metals
Ligands
traps
interactions
density functional theory
cations

All Science Journal Classification (ASJC) codes

  • Computer Science Applications
  • Physical and Theoretical Chemistry

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title = "A Computational Study on Cesium Azide Trapped in a Cyclopeptidic Tubular Structure",
abstract = "The structures and the electronic properties of host-guest complexes formed by a cyclopeptidic tubular aggregate and the species CsN3, CS2(N-3)(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 N-3(-) ions inside a confined space. This could be important for the preparation of polynitrogen molecules N-n. 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(N-3)(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 N-6.",
author = "{La Manna}, Gianfranco and Francesco Ferrante and Nerina Armata and Dyke, {John M.}",
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pages = "542--548",
journal = "Journal of Chemical Theory and Computation",
issn = "1549-9618",
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T1 - A Computational Study on Cesium Azide Trapped in a Cyclopeptidic Tubular Structure

AU - La Manna, Gianfranco

AU - Ferrante, Francesco

AU - Armata, Nerina

AU - Dyke, John M.

PY - 2008

Y1 - 2008

N2 - The structures and the electronic properties of host-guest complexes formed by a cyclopeptidic tubular aggregate and the species CsN3, CS2(N-3)(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 N-3(-) ions inside a confined space. This could be important for the preparation of polynitrogen molecules N-n. 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(N-3)(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 N-6.

AB - The structures and the electronic properties of host-guest complexes formed by a cyclopeptidic tubular aggregate and the species CsN3, CS2(N-3)(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 N-3(-) ions inside a confined space. This could be important for the preparation of polynitrogen molecules N-n. 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(N-3)(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 N-6.

UR - http://hdl.handle.net/10447/2001

M3 - Article

VL - 4

SP - 542

EP - 548

JO - Journal of Chemical Theory and Computation

JF - Journal of Chemical Theory and Computation

SN - 1549-9618

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