A DFT Study on Benzotrifuroxan and its Isomers

TÜRKER B. L.

POLYCYCLIC AROMATIC COMPOUNDS, cilt.30, sa.1, ss.44-60, 2010 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 30 Sayı: 1
  • Basım Tarihi: 2010
  • Doi Numarası: 10.1080/10406631003608479
  • Dergi Adı: POLYCYCLIC AROMATIC COMPOUNDS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.44-60
  • Anahtar Kelimeler: benzotrifuroxan, benzodifuroxan, hexanitrosobenzene, isomers, DFT calculations, MOLECULAR COMPLEXES, AB-INITIO, NMR, HEXANITROSOBENZENE, EXCHANGE, CRYSTAL, C-13
  • Orta Doğu Teknik Üniversitesi Adresli: Evet

Özet

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.