A DFT Study on Benzotrifuroxan and its Isomers

TÜRKER B. L.

POLYCYCLIC AROMATIC COMPOUNDS, vol.30, no.1, pp.44-60, 2010 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 30 Issue: 1
  • Publication Date: 2010
  • Doi Number: 10.1080/10406631003608479
  • Journal Name: POLYCYCLIC AROMATIC COMPOUNDS
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.44-60
  • Keywords: benzotrifuroxan, benzodifuroxan, hexanitrosobenzene, isomers, DFT calculations, MOLECULAR COMPLEXES, AB-INITIO, NMR, HEXANITROSOBENZENE, EXCHANGE, CRYSTAL, C-13
  • Middle East Technical University Affiliated: Yes

Abstract

Benzotrifuroxan is a powerful, hydrogen-free explosive material. It also has an interesting chemistry. Through ring opening and reclosure mechanisms, various isomers are likely to form. In the present study, within the density functional theory (B3LYP/6-31G(d)), isomeric benzotrifuroxans, dinitrosobenzodifuroxans, and tetranitrosobenzomonofuroxans as well as hexanitrosobenzene have been investigated. Also, the monoionic forms of some of these have been considered.