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Cardillo P.,Stazione Sperimentale per i Combustibili SSC | Dellavedova M.,Stazione Sperimentale per i Combustibili SSC | Gigante L.,Stazione Sperimentale per i Combustibili SSC | Lunghi A.,Stazione Sperimentale per i Combustibili SSC | And 3 more authors.
European Journal of Organic Chemistry | Year: 2012

The syntheses of azido-1,2,4-triazoles 1-5 were carried out from triaminoguanidine hydrochloride and a carboxylic acid (formic, acetic, 2,2,2-trifluoroacetic, 2-benzylacetic, monochloroacetic acid) by a three-step synthetic route and were analyzed by accelerating rate calorimetry (ARC). The thermal decomposition of 1-5 was studied theoretically by using CHETAH and T1 software, and experimentally by using DSC to obtain kinetic data. Numerical modelling and mass spectrometry were also performed to estimate the nature of the intrinsic molecular reactivity of 1-5 and the possible early stages of a self-heating process. Complete optimization by using HF, B3LYP and MP2(full) methods at the 6-31G* level were performed on significant tautomeric forms of the azido-triazoles to confirm the electronic structures that were obtained by EI-MS. We have synthesized azido-1,2,4-triazoles 1-5 from triaminoguanidine hydrochloride and a carboxylic acid by a three-step route. The procedure has been optimized from a "green agreeability" point of view. The thermal decomposition of 1-5 has been investigated theoretically by using predictive software, and experimentally by using differential scanning calorimetry. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim. Source


Cardillo P.,Stazione Sperimentale per i Combustibili SSC | Gigante L.,Stazione Sperimentale per i Combustibili SSC | Lunghi A.,Stazione Sperimentale per i Combustibili SSC | Zanirato P.,Stazione Sperimentale per i Combustibili SSC
Journal of Thermal Analysis and Calorimetry | Year: 2010

The thermal decomposition (TD) of 2-azidophenylmethanol (1), 2-azidobenzenecarbaldehyde (2), 1-(2-azidophenyl)-1-ethanone (3), (2-azidophenyl)(phenyl)methanone (4) and 1-azido-2-nitrobenzene (5) was analysed by DSC, TG and C80 calorimetric techniques under both oxidative and non-oxidative conditions. The TD of these azides in solution is well known to give the corresponding benzoxazoles, generally in good yields, with the exception of azide 1. When both the outcomes from the solid phase and in 'solution phase' TD reactions combined with the results from EI-MS experiments were considered, sufficient information was available to estimate the azides intrinsic molecular reactivity (MIR). © 2009 Akadémiai Kiadó, Budapest, Hungary. Source

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