Determining the Polymorphic Purity of e-CL20 Contaminated by Other Polymorphs through the Use of FTIR Spectroscopy with PLS Regression

Séverine Dumas (1, 2) , Jean-Yves Gauvrit (3) , Pierre Lanteri (4)

1 LCSNSA - Laboratoire de Chimie des Substances Naturelles et des Sciences des Aliments
2 PIMENT - Physique et Ingénierie Mathématique pour l'Énergie, l'environnemeNt et le bâtimenT
3 ISA - Institut des Sciences Analytiques
4 CHEMOD - CHEmometry et MODélisation moléculaire (2011-2014)

CL20 (HNIW=hexanitrohexaazaisowurtzitane), is an energetic molecule that presents four polymorphs (called alpha (a-), beta (beta-), gamma (?-), and epsilon (e-)). The e form is the one used in propellant formulations (the rocket combustive agent). On the one hand, a method developed to measure the purity of this form should be the most reliable one. On the other hand, the amount of impurities alpha (a-), beta (beta-), gamma (?-), and of the monoacetylatedpentanitrated compound (PN) should be taken into account in order to assess the influence of the impurities on this propellant. The aim of this work is to develop a quantitative analytical method to measure the polymorphic composition of CL20 using FTIR-MIR spectroscopy and PLS regression.

Mots clés: FTIR spectroscopy; PLS regression; Polymorphs of CL20 (HNIW)

Domaines: Chimie analytique

Séverine Dumas, Jean-Yves Gauvrit, Pierre Lanteri. Determining the Polymorphic Purity of e-CL20 Contaminated by Other Polymorphs through the Use of FTIR Spectroscopy with PLS Regression. Propellants, Explosives, Pyrotechnics, 2012, 37 (2), pp.230-234. ⟨10.1002/prep.200900090⟩. ⟨hal-00704036⟩