Contemplation on the Protonation of TEX


TÜRKER B. L.

CENTRAL EUROPEAN JOURNAL OF ENERGETIC MATERIALS, cilt.11, sa.2, ss.307-319, 2014 (SCI-Expanded) identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 11 Sayı: 2
  • Basım Tarihi: 2014
  • Dergi Adı: CENTRAL EUROPEAN JOURNAL OF ENERGETIC MATERIALS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.307-319
  • Orta Doğu Teknik Üniversitesi Adresli: Evet

Özet

The possibility of acid catalyzed decomposition of TEX, a well known explosive, is considered by investigating the stability of cations formed by protonation at different sites in the molecule. For this purpose, density functional theory has been employed at the B3LYP/6-31++G(d,p) and B3LYP/6-31G(d,p) levels. Various simple cations, as well as hydrogen-bridged cations of TEX and carbocations formed from protonated TEX, are considered which may undergo further acid catalyzed cleavage routes of the molecule.