Theoretical study of ANTO molecular systems: Causes of insensitivity of the energetic compound NTO

Abstract

ABSTRACT:The ANTO molecular system, which comprises the energetic compound 3-nitro-1,2,4-triazole-5-one (NTO, with its two lowest-energy conformers L 1 and L 2 ), ammonia (NH 3 ), and water (H 2 O) molecules, is introduced for a theoretical survey of corresponding geometrical structure and localized bonding character. With the medium (or solvent) of H 2 O and NH 3 , three intermolecular hydrogen bonds formed in the NTO ϩ NH 3 ϩ H 2 O system would lower the overall molecular energy and stabilize.

Computational study of the catalytic synthesis of 5‐nitro‐1,2,4‐triazol‐3‐one

“…Experiments have been carried out to explore ways in which to improve the synthesis of the condensed phase of NTO [22,26,27]; some publications have discussed its thermal properties and decomposition kinetics [26,28,29], and others have theoretically considered the structures, vibrational analysis [29][30][31][32], and decomposition pathways involved using quantum mechanical methods to provide greater insight into the decomposition of NTO. Early theoretical work in our laboratory presented the causes of insensitivity for NTO and its amine salt (ANTO) [33].…”

Compatibility study of trans-1,4,5,8-tetranitro-1,4,5,8-tetraazadecalin (TNAD) with some energetic components and inert materials

“…Reactivity or compatibility of TNAD with some energetic components and inert materials is one of the most stringent aspects of TNAD in practical application. Liu et al [9,10] theoretically studied the detonation properties of energetic TNAD molecular derivatives and Prabhakaran et al [11] studied the kinetics and mechanism of thermal decomposition of TNAD, while Skare [12] and Svatopluk [13,14] had done the investigation on the thermal behavior of nitroamines including TNAD. Moreover, Ling Qiu et al [15,16] theoretically studied the structure of crystalline trans- 1,4,5,8-tetranitro-1,4,5,8-tetraazadecalin by Ab Initio and Molecular Dynamics methods, seldom, however, has the compatibility of it with some energetic components and inert materials used in propellants been reported.…”

Computational study of TNT synthesis in solvated nitration reaction systems

“…The selection of a suitable solvent is important in chemical reactions, providing an advantageous environment in which reactants can react with each other to result in abundant products. As that the auxiliary effect assisted by solvent molecules can play an important role in causing molecular insensitivity, and always decrease the integrated energy of the activated complex to a definite extent 20–22. This study proposes interesting electrophilic and free radical substitution methods for weakly bound reactants in the solvated toluene nitration reaction.…”