ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, cilt.640, ss.1727-1731, 2014 (SCI-Expanded)
Interaction of an alpha particle with triaminotrinitrobenzene (TATB) which is an insensitive explosive has been investigated by density functional calculations. It has been found that alpha-particles interact with TATB disturbing its planar geometry. As a result, the C-NO2 bond dissociation energies are substantially decreased, whereas detonation velocity and pressure values increased as compared to TATB. The quantum chemical properties of the structures are presented.