Theoretical studies on the formation mechanism and explosive performance of nitro-substituted 1,3,5-triazines

2010 ◽  
pp. NA-NA ◽  
Author(s):  
Kiyull Yang ◽  
Young Hee Park ◽  
Soo Gyeong Cho ◽  
Hai Whang Lee ◽  
Chan Kyung Kim ◽  
...  
Keyword(s):  
Formation Mechanism ◽  
Theoretical Studies ◽  
Explosive Performance

The stable polyiodides: Experimental and theoretical studies of formation mechanism

2014 ◽  
Vol 1074 ◽  
pp. 231-239 ◽  
Author(s):  
Yuan Wang ◽  
Yongqiang Xue ◽  
Xueping Wang ◽  
Zixiang Cui ◽  
Leilei Wang
Keyword(s):  
Formation Mechanism ◽  
Theoretical Studies ◽  
Experimental And Theoretical Studies

Preparation, crystal structure, thermal behavior, and theoretical studies of N,N′-dinitro-4, 4′-azo-bis(1,2,4-triazolone) (DNZTO)

2016 ◽  
Vol 71 (3) ◽  
pp. 197-204 ◽  
Author(s):  
Jiaping Zhu ◽  
Shaohua Jin ◽  
Yuehai Yu ◽  
Li Wan ◽  
Lijie Li ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Laser Desorption ◽  
Theoretical Studies ◽  
Laser Desorption Ionization ◽  
X Ray ◽  
Desorption Ionization ◽  
Flight Mass Spectrometry ◽  
Explosive Performance ◽  
Matrix Assisted Laser ◽  
Matrix Assisted Laser Desorption

AbstractN,N′-Dinitro-4,4′-azo-bis(1,2,4-triazolone) (DNZTO) is synthesized by the reaction of 4,4′-azo-bistriazolone (ZTO) with a mixture of nitric acid and acetic anhydride. The product was fully characterized by IR, NMR, matrix-assisted laser desorption/ionization with time-of-flight mass spectrometry, and single-crystal X-ray analysis. The explosive performance including detonation pressures (P), velocities (D) of DNZTO, and heats of formation were predicted using gaussian 09 at B3LYP/6-311+G**.

Theoretical studies on the propulsive and explosive performance of strained polycyclic cage compounds

2017 ◽  
Vol 41 (3) ◽  
pp. 920-930 ◽  
Author(s):  
Lovely Mallick ◽  
Sohan Lal ◽  
Sasidharakurup Reshmi ◽  
Irishi N. N. Namboothiri ◽  
Arindrajit Chowdhury ◽  
...  
Keyword(s):  
Ab Initio ◽  
Molecular Modelling ◽  
Theoretical Studies ◽  
Cage Compounds ◽  
Explosive Performance ◽  
Polycyclic Cage Compounds ◽  
Carbon Based

Carbon-based cage compounds could be better candidates as propellant ingredients than the currently used ones as per molecular modellingab initiocalculations.

Sign in / Sign up

Export Citation Format

Share Document