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Computational Study on Cesium Azide Trapped in a Cyclopeptidic Tubular Structure
Nerina Armata1, John M Dyke1, Francesco Ferrante1
1Dipartimento di Chimica Fisica "F. Accascina", Università degli Studi di Palermo, Viale delle Scienze, Parco d'Orleans II - 90128 Palermo, Italy, and School of Chemistry, University of Southampton, Southampton SO17 1BJ, United Kingdom.
Journal of Chemical Theory and Computation
|December 2, 2015
Summary
This study used density functional theory to investigate cesium azide complexes within a cyclopeptidic host. Results show strong interactions, stabilizing polynitrogen species like N6 within the confined space.
Area of Science:
- Supramolecular Chemistry
- Computational Chemistry
- Materials Science
Background:
- Cyclopeptidic tubular aggregates can encapsulate guest molecules.
- Azide ligands can bridge metal cations, enabling potential polynitrogen synthesis.
- Cesium azide complexes offer a platform for studying host-guest interactions.
Purpose of the Study:
- To investigate the structural and electronic properties of host-guest complexes formed by a cyclopeptidic tubular aggregate and cesium azide species (CsN3, Cs2(N3)2, Cs2N6).
- To explore the potential of these complexes for trapping ions and synthesizing polynitrogen molecules.
Main Methods:
- Density Functional Theory (DFT) calculations were employed to model the host-guest systems.
- Analysis of structural parameters and electronic properties of the complexes.
Main Results:
- Significant attractive interactions were observed between azide ions and the cyclopeptidic host's cavity walls, ensuring ion confinement.
- Confinement of Cs2(N3)2 induced closer proximity of azide moieties.
- The Cs2N6 molecule exhibited remarkable interaction with the host, suggesting stabilization of the N6 species.
Conclusions:
- The cyclopeptidic tubular aggregate effectively confines cesium azide species due to strong host-guest interactions.
- This confinement strategy shows promise for the stabilization and potential synthesis of novel polynitrogen molecules, particularly N6.
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