Nitro Derivatives of Parabanic Acid as Potential Explosives: A Theoretical Study
ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, cilt.640, sa.1, ss.208-212, 2014 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 640 Sayı: 1
- Basım Tarihi: 2014
- Doi Numarası: 10.1002/zaac.201300332
- Dergi Adı: ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Sayfa Sayıları: ss.208-212
- Orta Doğu Teknik Üniversitesi Adresli: Evet
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.