Isotopic substitution in TATB facilitates understanding of structural features and thermal decomposition

• Main Authors: Reynolds, John G., Racoveanu, Ana, Burnham, Alan K., Moore, Jason S., Coffee, Keith R., Panasci-Nott, Adele F., Morrison, Keith D., Koroglu, Batikan, Klunder, Gregory L., Colla, Christopher A., Lee, Jonathan R. I., Mason, Harris E., Horn, Joseph D. Van, Kahl, Evan M.
• Format: Conference Proceeding
• Language: English
• Subjects: Atomic structure; Decomposition; Energetic materials; Isotope effect; Reaction mechanisms; Substitution reactions; TATB; Thermal decomposition
• ISSN: 0094-243X; 1551-7616
• DOI: 10.1063/12.0032377

Isotopic substitution (IS) is a powerful tool to assess the decomposition of energetic materials (EMs). IS is replacement of naturally occurring atoms with single isotope atoms having specific probe properties. With this replacement, structural features and molecular level decomposition can be better delineated and changes in global behavior can be more precisely understood utilizing the kinetic isotope effect (KIE). For most EMs, conquering several tasks are required: 1) developing synthetic methods to produce labeled analogues comparable to the unlabeled EM, 2) finding isotopically labeled precursors, and 3) recruiting skillful synthesis personnel. Substitutions of interest for many EMs are 15N for nitro and amino groups, 18O for nitro groups, 2H for protonated sites and 13C for carbon skeleton. These substitutions give unique structural and molecular reactions information. In this study, TATB and isotopic analogues have been used to elucidate some structural properties and thermal reaction mechanisms. These results feed into new aspects of reactions and model development.