Synthesis and reactivity of an unexpected highly sensitive 1-carboxymethyl-3-diazonio-5-nitrimino-1,2,4-triazole

Some molecular/crystalline factors that affect the sensitivities of energetic materials: molecular surface electrostatic potentials, lattice free space and maximum heat of detonation per unit volume

“…This is clearly evident in the results presented by Rice and Hare [53], and has also been demonstrated elsewhere [1,41,54,55]. For compounds with similar molecular frameworks, this feature has been used to estimate their relative sensitivities, for instance by Klapötke et al [56][57][58][59].…”

Isolation of a Moderately Stable but Sensitive Zwitterionic Diazonium Tetrazolyl-1,2,3-triazolate

“…The decomposition point was measured with a DSC with a heating rate of 5°C min −1 . The NMR spectra were recorded with a 400 MHz instrument ( 1 H 399.8 MHz, 13 The Journal of Organic Chemistry Note quoted in parts per million with respect to TMS ( 1 H, 13 C) and nitromethane ( 14 N, 15 N). Infrared (IR) spectra were measured with an ATR device.…”

High Performance, Low Sensitivity: Conflicting or Compatible?

“…Within ag ivenc hemical category( e.g. nitramines), sensitivities tend to be greater as the surface potentials are more positive [2,5,28,37,39,53,54,58,59].W ithin such categories, this can permit estimates of relative sensitivities [60][61][62].P articularly notable is ac omputational study of the 1:1c omplex between CL-20 and TNT,w hich showed that the positive surface potentials of CL-20 and TNT in the complex are weaker and stronger,r espectively, than in the separate molecules [63].T his is consistent with . Calculated electrostatic potential plotted on 0.001 au molecular surface of 1H-imidazole (2).…”

“…During the past 20 years, there has been an emphasis upon synthesizinge xplosivesw ith large positive heats of formation, DH f (X), in particular by replacing some CÀH units in the molecularf ramework by nitrogena toms [28,60,61,74,76,77].T his increases DH f (X), makingi tm ore positive, because the hypotheticalf ormation reaction then requires breaking the very strong NNb ond in N 2 and creating the much weaker CÀN, C=N, NÀN, and/or N=Nb onds [6].However the overall effect of ahigher DH f (X) is not necessarilyb eneficial. Eliminating CÀHu nitsm ay diminish the amounts of H 2 O(g) and CO 2 (g) thata re produced,a nd two fewer moles of H 2 O(g) would negate an increase in DH f (X) of 483 kJ mol À1 !T he compound DAAT( 3)i sagood example.…”