Structure-Property Investigation on TDNAZ·HNO3 and DNAZ·HCl

Chem. J. Chinese Universities

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Structure-Property Investigation on TDNAZ·HNO₃ and DNAZ·HCl

GAO Rong^1,2, MA Hai-Xia^1*, YAN Biao¹, SONG Ji-Rong¹, WANG Ying-Hui¹

1. Key Laboratory of Physico-Inorganic Chemistry of Shaanxi Province, College of Chemical Engineering, Northwest University, Xi’an 710069, China;
2. Department of Chemistry, School of Pharmacy, Fourth Military Medical University, Xi’an 710032, China

Received:2008-04-11 Revised:1900-01-01 Online:2009-03-10 Published:2009-03-10
Contact: MA Hai-Xia

Abstract

Abstract: 1,3,3-Trinitroazetidine(TNAZ) is one of famous insensitive and high energetic materials, which can be synthesized by 3,3-dinitroazetidine(DNAZ). N-Tertiarybutyl-3,3-dinitroazetidine nitrate(TDNAZ·HNO₃) and 3,3-dinitroazetidine hydrochloride(DNAZ·HCl) were synthesized during the process of synthesizing DNAZ. Single crystals suitable for X-ray measurement were obtained. TDNAZ·HNO₃ crystallizes in the orthorhombic system, space group Pnma with unit cell parameters a=1.2697(3) nm, b=0.8179(2) nm, c=1.1621(3) nm, V=1.2067 nm³ , Z=4. DNAZ·HCl crystallizes in the orthorhombic system, space group Cmc2₁ with unit cell parameters a=0.6681(2) nm, b=1.0441(2) nm, c=0.9971(2) nm, V=0.6955 nm³, Z=4. The Density-Functional Theory(DFT) method was used to calculate the geometry and frequencies of the two intermediates. The geometry, Hishfeld charges of atoms, Mayer bond orders, frontier orbital energy and the main atomic orbital percentage were calculated. The corresponding reaction mechanism was explained based on the molecular and electronic structural information. The thermal stability was also compared by their thermal behavior.

Key words: 3,3-Dinitroazetidine(DNAZ), Intermediate, Crystal structure, Quantum chemical investigation, Thermal stability

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GAO Rong^1,2, MA Hai-Xia^1*, YAN Biao¹, SONG Ji-Rong¹, WANG Ying-Hui¹. Structure-Property Investigation on TDNAZ·HNO₃ and DNAZ·HCl[J]. Chem. J. Chinese Universities, doi: .

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Structure-Property Investigation on TDNAZ·HNO₃ and DNAZ·HCl

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