Theoretical investigation on the cylinder-shaped N84 cage

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review

10 Scopus Citations
View graph of relations

Author(s)

  • Hongwei Zhou
  • Ning-Bew Wong

Detail(s)

Original languageEnglish
Pages (from-to)272-275
Journal / PublicationChemical Physics Letters
Volume449
Issue number4-6
Publication statusPublished - 5 Dec 2007

Abstract

Theoretical studies have suggested that the stabilizing factors for large nitrogen cages tend to favor more five-membered rings, more three-membered rings and cylinder-shaped structure with large numbers of layers. Our further studies on the relative stability of all-nitrogen cages suggest that the stabilizing factors originate from the intramolecular interactions. The cylinder-shaped of N84 (D3d) has been studied in detail. To fully understand the bonding in this cage molecule, NBO and AIM analyses are performed. The results show that the intramolecular interactions contribute to the stability of the cylinder-shaped N84. © 2007 Elsevier B.V. All rights reserved.

Citation Format(s)

Theoretical investigation on the cylinder-shaped N84 cage. / Zhou, Hongwei; Wong, Ning-Bew.
In: Chemical Physics Letters, Vol. 449, No. 4-6, 05.12.2007, p. 272-275.

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review