title: 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(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 trapions 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.
authors.affiliation: Dipartimento 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.
authors.forename: Nerina
authors.initials: N
authors.lastname: Armata
authors.affiliation: Dipartimento 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.
authors.forename: John M
authors.initials: JM
authors.lastname: Dyke
authors.affiliation: Dipartimento 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.
authors.forename: Francesco
authors.initials: F
authors.lastname: Ferrante
authors.affiliation: Dipartimento 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.
authors.forename: Gianfranco
authors.initials: G
authors.lastname: La Manna