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

Risultato della ricerca: Article

4 Citazioni (Scopus)

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

All Science Journal Classification (ASJC) codes

  • Computer Science Applications
  • Physical and Theoretical Chemistry

Fingerprint Entra nei temi di ricerca di 'A Computational Study on Cesium Azide Trapped in a Cyclopeptidic Tubular Structure'. Insieme formano una fingerprint unica.

Cita questo