6533b857fe1ef96bd12b4f7b

RESEARCH PRODUCT

Computational Study on Cesium Azide Trapped in a Cyclopeptidic Tubular Structure

Nerina ArmataJohn M. DykeFrancesco FerranteGianfranco La Manna

subject

ChemistryLigandNanotechnologyComputer Science ApplicationsIonMetalchemistry.chemical_compoundChemical physicsvisual_artvisual_art.visual_art_mediumMoleculeDensity functional theoryAzidePhysical and Theoretical ChemistryConfined spaceCavity wallAzides DFT tubular aggregate

description

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.

yearjournalcountryeditionlanguage
2008-02-16Journal of Chemical Theory and Computation
https://doi.org/10.1021/ct700307r