Journal of molecular modeling, 14(5), 403-408 (2008-03-12)
The pathway and ab initio direct kinetics of the decomposition 5-aminotetrazole (5-ATZ) to HN(3) and NH(2)CN was investigated. Reactant, products and transition state were optimized with MP2 and B3LYP methods using 6-311G** and aug-cc-pVDZ basis sets. The intrinsic reaction coordinate
Journal of hazardous materials, 166(2-3), 967-971 (2009-01-13)
This paper reports the suitability of a novel nitrogen rich compound, guanidinium-5-aminotetrazolate for RDX-based high-energy gun propellant formulations in respect of flame temperature as well as the burning rate characteristics. It has been found that the partial replacement of RDX
1-Substituted 5-aminotetrazoles were prepared in situ by an excellent reaction of cyanogen azide and primary amines to generate an imidoyl azide as an intermediate in acetonitrile/water. After cyclization, the intermediate gave 1-substituted aminotetrazole in good yield. This protocol also was
Magnetic resonance in chemistry : MRC, 50(1), 16-21 (2012-01-25)
The comparison of the gauge-including atomic orbital (GIAO) and the continuous set of gauge transformation methods for calculating nuclear magnetic chemical shifts (CSs) mainly at density functional levels of theory are presented. Isotropic (13) C and (15) N magnetic CS
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