Nitro Derivatives of Parabanic Acid as Potential Explosives: A Theoretical Study


TÜRKER B. L. , Varis S.

ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, cilt.640, sa.1, ss.208-212, 2014 (SCI İndekslerine Giren Dergi) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 640 Konu: 1
  • Basım Tarihi: 2014
  • Doi Numarası: 10.1002/zaac.201300332
  • Dergi Adı: ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE
  • Sayfa Sayıları: ss.208-212

Özet

This work deals with certain parabanic acid (PA) derivatives because they possess great calculated density (>1.8 gcm(-3)) and high content of nitrogen (26%). Computed ballistic properties of eight different parabanic acid derivatives are presented. The structures were optimized at the B3LYP/6-31G(d, p) level. The calculated data for PA are found to be compatible with the experimental X-ray data. The detonation performance analyses were done using empirical Kamlet-Jacobs equations. Additionally, detonation products were assigned and power index were calculated. All the compounds considered are powerful candidates for high energy materials.