Computational Study on All Possible Diamino-Dinitropyrimidines and Their Mono- and Dioxide Derivatives


Gumus S. , ATALAR T.

JOURNAL OF ENERGETIC MATERIALS, cilt.30, ss.335-357, 2012 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 30 Konu: 4
  • Basım Tarihi: 2012
  • Doi Numarası: 10.1080/07370652.2011.577051
  • Dergi Adı: JOURNAL OF ENERGETIC MATERIALS
  • Sayfa Sayıları: ss.335-357

Özet

Diamino-dinitropyrimidines and their mono-and dioxidized products were subjected to theoretical analysis at the level of density functional theory with the application of the B3LYP/6-31G(d,p) method of theory. The electronic energies and the nucleous-independent chemical shift (NICS) data were considered in order judge the stabilities of the systems. 4,6-Diamino-2,5-dinitropyrimidine (11), 2,6-diamino-4,5-dinitropyrimidine-1-oxide (8a), and 2,4-diamino-5,6-dinitropyrimidine-1,3-dioxide (8c) were calculated to be the most stable structures among pyrimidines and mono-and dioxide derivatives, respectively. Because these compounds are potential high-energy-density materials, their detonation parameters are also reported herein, together with bond dissociation energies regarding homolytic bond dissociation of the C-NO2 bond.